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Screening compounds

Orb3178047

CAS 173401-52-0Formula C20H28O6Molar mass 364.44 g/mol
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Orb3178047 chemical structure, C20H28O6, CAS 173401-52-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
173401-52-0
Formula
C20H28O6
Molar mass
364.44 g/mol
HS code
293220
Category
Screening compounds

What is Orb3178047?

Plain description, key identifiers and synonyms

[(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (E)-2-methylbut-2-enoate has been reported in Arnica angustifolia.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (E)-2-methylbut-2-enoate
CAS number
173401-52-0
Molecular formula
C20H28O6
InChIKey
WUMRXBPDXGXSJC-JYJHRMTHSA-N
InChI
InChI=1S/C20H28O6/c1-6-9(2)18(23)26-14-8-12(21)16-10(3)7-13-15(11(4)19(24)25-13)17(22)20(14,16)5/h6,10,12-17,21-22H,4,7-8H2,1-3,5H3/b9-6+/t10-,12+,13-,14-,15-,16-,17+,20-/m1/s1
Canonical SMILES
C=C1C(=O)OC2CC(C)C3C(O)CC(OC(=O)C(C)=CC)C3(C)C(O)C12
Isomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@H]2[C@@]1([C@H]([C@H]3[C@@H](C[C@H]2C)OC(=O)C3=C)O)C)O

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
364.44 g/molcalc.
Exact mass
364.1886 Dacalc.
LogP (octanol/water)
1.75calc.
Topological polar surface area
93.06 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
2calc.
Heavy atoms
26calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.7calc.
Formal charge
0calc.
Stereocentres
8calc.
Lipinski rule of five
Passes (0 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, C=C1C(=O)OC2CCC3CCCC3CC12

C=C1C(=O)OC2CCC3CCCC3CC12

3 rings, 15 atoms.

24 other chemicals share 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.

Orb3178047 suppliers

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Orb3178047 price

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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 Orb3178047 is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb3178047 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3178047, based on the data on this page

What is Orb3178047?

[(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (E)-2-methylbut-2-enoate has been reported in Arnica angustifolia.

What is the CAS number of Orb3178047?

The CAS registry number of Orb3178047 is 173401-52-0.

What is the molecular formula and weight of Orb3178047?

The molecular formula of Orb3178047 is C20H28O6 and its molar mass is 364.44 g/mol.

What is Orb3178047 used for?

Known uses and roles of Orb3178047 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb3178047 hazardous?

No GHS hazard classification for Orb3178047 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 Orb3178047?

Orb3178047 is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb3178047?

Post a free request on CompoundList and suppliers of Orb3178047 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3178047?

Suppliers quote Orb3178047 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

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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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