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Screening compounds

5-Hydroxydidrovaltrate

Also known as ((1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro(1,5,6,7a-tetrahydrocyclopenta(c)pyran-7,2'-oxirane)-4-yl)methyl 3-methylbutanoate, [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate, 5-Hydroxydidrovaltric acid

CAS 96889-90-6Formula C22H32O9Molar mass 440.49 g/mol
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5-Hydroxydidrovaltrate chemical structure, C22H32O9, CAS 96889-90-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
96889-90-6
Formula
C22H32O9
Molar mass
440.49 g/mol
HS code
293299
Category
Screening compounds

What is 5-Hydroxydidrovaltrate?

Plain description, key identifiers and synonyms

5-Hydroxydidrovaltrate has been reported in Valeriana jatamansi.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
CAS number
96889-90-6
Molecular formula
C22H32O9
InChIKey
AOLKDXFBABOMHP-ADNIJMRFSA-N
InChI
InChI=1S/C22H32O9/c1-12(2)6-17(24)27-9-15-10-28-20(31-18(25)7-13(3)4)19-21(15,26)8-16(30-14(5)23)22(19)11-29-22/h10,12-13,16,19-20,26H,6-9,11H2,1-5H3/t16-,19-,20-,21-,22+/m0/s1
Canonical SMILES
CC(=O)OC1CC2(O)C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2
Isomeric SMILES
CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@]1(C[C@@H]([C@]23CO3)OC(=O)C)O)OC(=O)CC(C)C

Synonyms

  • ((1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro(1,5,6,7a-tetrahydrocyclopenta(c)pyran-7,2'-oxirane)-4-yl)methyl 3-methylbutanoate
  • [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
  • 5-Hydroxydidrovaltric acid

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
440.49 g/molcalc.
Exact mass
440.2046 Dacalc.
LogP (octanol/water)
1.86calc.
Topological polar surface area
120.9 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
8calc.
Heavy atoms
31calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.77calc.
Formal charge
0calc.
Stereocentres
5calc.
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, C1=CC2CCC3(CO3)C2CO1

C1=CC2CCC3(CO3)C2CO1

3 rings, 11 atoms.

6 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.

5-Hydroxydidrovaltrate suppliers

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5-Hydroxydidrovaltrate 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 5-Hydroxydidrovaltrate 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 5-Hydroxydidrovaltrate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 5-Hydroxydidrovaltrate, based on the data on this page

What is 5-Hydroxydidrovaltrate?

5-Hydroxydidrovaltrate has been reported in Valeriana jatamansi.

What is the CAS number of 5-Hydroxydidrovaltrate?

The CAS registry number of 5-Hydroxydidrovaltrate is 96889-90-6.

What is the molecular formula and weight of 5-Hydroxydidrovaltrate?

The molecular formula of 5-Hydroxydidrovaltrate is C22H32O9 and its molar mass is 440.49 g/mol.

What is 5-Hydroxydidrovaltrate used for?

Known uses and roles of 5-Hydroxydidrovaltrate include building blocks in research and laboratory and screening compounds in research and laboratory.

Is 5-Hydroxydidrovaltrate hazardous?

No GHS hazard classification for 5-Hydroxydidrovaltrate 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 5-Hydroxydidrovaltrate?

5-Hydroxydidrovaltrate 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 5-Hydroxydidrovaltrate?

Post a free request on CompoundList and suppliers of 5-Hydroxydidrovaltrate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of 5-Hydroxydidrovaltrate?

Suppliers quote 5-Hydroxydidrovaltrate 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 5-Hydroxydidrovaltrate

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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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