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Screening compounds

Itoside B

Also known as ((2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-(4-hydroxy-2-((1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)oxan-2-yl)methyl benzoate, [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate

CAS 1000069-98-6Formula C34H32O13Molar mass 648.62 g/mol
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Itoside B chemical structure, C34H32O13, CAS 1000069-98-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1000069-98-6
Formula
C34H32O13
Molar mass
648.62 g/mol
HS code
293299
Category
Screening compounds

What is Itoside B?

Plain description, key identifiers and synonyms

Itoside B is a chemical substance with the molecular formula C34H32O13 and a molar mass of 648.62 g/mol. Its CAS registry number is 1000069-98-6. The IUPAC name is [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate
CAS number
1000069-98-6
Molecular formula
C34H32O13
InChIKey
QGZFGXHSODHGAW-PBWCLQEQSA-N
InChI
InChI=1S/C34H32O13/c35-23-14-15-24(22(17-23)18-44-33(41)34(42)16-8-7-13-26(34)36)45-32-29(47-31(40)21-11-5-2-6-12-21)28(38)27(37)25(46-32)19-43-30(39)20-9-3-1-4-10-20/h1-6,8-12,14-17,25,27-29,32,35,37-38,42H,7,13,18-19H2/t25-,27-,28+,29-,32-,34?/m1/s1
Canonical SMILES
O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C=CCCC2=O)C(OC(=O)c2ccccc2)C(O)C1O)c1ccccc1
Isomeric SMILES
C1CC(=O)C(C=C1)(C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)O)OC(=O)C5=CC=CC=C5)O

Synonyms

  • ((2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-(4-hydroxy-2-((1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)oxan-2-yl)methyl benzoate
  • [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
648.62 g/molcalc.
Exact mass
648.1843 Dacalc.
LogP (octanol/water)
1.99calc.
Topological polar surface area
195.4 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
13calc.
Rotatable bonds
10calc.
Heavy atoms
47calc.
Rings
5calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.29calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(OCC1CCC(OC(=O)c2ccccc2)C(Oc2ccccc2COC(=O)C2C=CCCC2=O)O1)c1ccccc1

O=C(OCC1CCC(OC(=O)c2ccccc2)C(Oc2ccccc2COC(=O)C2C=CCCC2=O)O1)c1ccccc1

5 rings, 43 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Itoside B suppliers

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Itoside B price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Itoside B is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Itoside B is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Itoside B, based on the data on this page

What is Itoside B?

Itoside B is a chemical substance with the molecular formula C34H32O13 and a molar mass of 648.62 g/mol. Its CAS registry number is 1000069-98-6. The IUPAC name is [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate.

What is the CAS number of Itoside B?

The CAS registry number of Itoside B is 1000069-98-6.

What is the molecular formula and weight of Itoside B?

The molecular formula of Itoside B is C34H32O13 and its molar mass is 648.62 g/mol.

What is Itoside B used for?

Known uses and roles of Itoside B include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Itoside B hazardous?

No GHS hazard classification for Itoside B is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Itoside B?

Itoside B is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Itoside B?

Post a free request on CompoundList and suppliers of Itoside B will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Itoside B?

Suppliers quote Itoside B on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Itoside B

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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