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Screening compounds

Dimethyl shellolate

Also known as Shellolic acid dimethyl ester, 1H-3a,7-Methanoazulene-3,6-dicarboxylic acid, 2,3,4,7,8,8a-hexahydro-4-hydroxy-8-(hydroxymethyl)-8-methyl-, 3,6-dimethyl ester, (3R,3aS,4S,7R,8S,8aS)-, CEDR-8-ENE-12,15-dioic acid, 10beta,13-dihydroxy-, dimethyl ester

CAS 22597-13-3Formula C17H24O6Molar mass 324.37 g/mol
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Dimethyl shellolate chemical structure, C17H24O6, CAS 22597-13-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
22597-13-3
Formula
C17H24O6
Molar mass
324.37 g/mol
HS code
291819
Category
Screening compounds

What is Dimethyl shellolate?

Plain description, key identifiers and synonyms

Dimethyl shellolate is a chemical substance with the molecular formula C17H24O6 and a molar mass of 324.37 g/mol. Its CAS registry number is 22597-13-3. The IUPAC name is dimethyl (1S,2R,5S,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
dimethyl (1S,2R,5S,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate
CAS number
22597-13-3
Molecular formula
C17H24O6
UNII
ST243E5X6G
InChIKey
RPRKMIRJBCDBPO-LFCXMHMLSA-N
InChI
InChI=1S/C17H24O6/c1-16(8-18)11-7-17(13(19)6-9(11)14(20)22-2)10(15(21)23-3)4-5-12(16)17/h6,10-13,18-19H,4-5,7-8H2,1-3H3/t10-,11-,12-,13-,16+,17+/m0/s1
Canonical SMILES
COC(=O)C1=CC(O)C23CC1C(C)(CO)C2CCC3C(=O)OC
Isomeric SMILES
C[C@@]1([C@@H]2CC[C@H]([C@]23C[C@H]1C(=C[C@@H]3O)C(=O)OC)C(=O)OC)CO

Synonyms

  • Shellolic acid dimethyl ester
  • 1H-3a,7-Methanoazulene-3,6-dicarboxylic acid, 2,3,4,7,8,8a-hexahydro-4-hydroxy-8-(hydroxymethyl)-8-methyl-, 3,6-dimethyl ester, (3R,3aS,4S,7R,8S,8aS)-
  • CEDR-8-ENE-12,15-dioic acid, 10beta,13-dihydroxy-, dimethyl ester

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
324.37 g/molcalc.
Exact mass
324.1573 Dacalc.
LogP (octanol/water)
0.66calc.
Topological polar surface area
93.06 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
3calc.
Heavy atoms
23calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.77calc.
Formal charge
0calc.
Stereocentres
6calc.
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=CC2CC3CCCC3(C1)C2

C1=CC2CC3CCCC3(C1)C2

3 rings, 11 atoms.

18 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.

Dimethyl shellolate suppliers

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Dimethyl shellolate 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 Dimethyl shellolate is traded under.

HS 2918.19Indicative HS code

Carboxylic acids with alcohol function but without other oxygen function, their…

World exports in 2024
$1.37B
+0.5% vs 2023, imports $1.18B
2019 to 2024
Top exporters
  1. China23.7%
  2. Italy14.7%
  3. India * partner reported12.0%
Top importers
  1. Germany11.7%
  2. South Korea9.8%
  3. Italy9.6%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Dimethyl shellolate, based on the data on this page

What is Dimethyl shellolate?

Dimethyl shellolate is a chemical substance with the molecular formula C17H24O6 and a molar mass of 324.37 g/mol. Its CAS registry number is 22597-13-3. The IUPAC name is dimethyl (1S,2R,5S,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate.

What is the CAS number of Dimethyl shellolate?

The CAS registry number of Dimethyl shellolate is 22597-13-3.

What is the molecular formula and weight of Dimethyl shellolate?

The molecular formula of Dimethyl shellolate is C17H24O6 and its molar mass is 324.37 g/mol.

What is Dimethyl shellolate used for?

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

Is Dimethyl shellolate hazardous?

No GHS hazard classification for Dimethyl shellolate 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 Dimethyl shellolate?

Dimethyl shellolate is usually classified under HS code 291819 (Carboxylic acids with alcohol function but without other oxygen function, their…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Dimethyl shellolate?

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What is the price of Dimethyl shellolate?

Suppliers quote Dimethyl shellolate 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 Dimethyl shellolate

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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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