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Screening compounds

AA 57

Also known as (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno(1,6a-c)pyran-5-carboxylic acid, (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid, Pentaleno(1,6a-c)pyran-5-carboxylic acid, 1-(chloromethyl)-1,2,4,4a,6a,7-hexahydro-1-hydroxy-7,8-dimethyl-2-oxo-, (1S-(1alpha,4aalpha,6abeta,7alpha,9aR*))-

CAS 68026-87-9Formula C15H17ClO5Molar mass 312.75 g/mol
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AA 57 chemical structure, C15H17ClO5, CAS 68026-87-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
68026-87-9
Formula
C15H17ClO5
Molar mass
312.75 g/mol
HS code
293220
Category
Screening compounds

What is AA 57?

Plain description, key identifiers and synonyms

AA-57 is a terpene lactone.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid
CAS number
68026-87-9
Molecular formula
C15H17ClO5
InChIKey
JIBVJJZCSYJNBC-UJICEISBSA-N
InChI
InChI=1S/C15H17ClO5/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,20H,5-6H2,1-2H3,(H,17,18)/t8?,10-,11+,14?,15-/m1/s1
Canonical SMILES
CC1=CC23C(COC(=O)C2(O)CCl)C(C(=O)O)=CC3C1C
Isomeric SMILES
CC1[C@H]2C=C([C@H]3C2(C=C1C)[C@](C(=O)OC3)(CCl)O)C(=O)O

Synonyms

  • (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno(1,6a-c)pyran-5-carboxylic acid
  • (1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid
  • Pentaleno(1,6a-c)pyran-5-carboxylic acid, 1-(chloromethyl)-1,2,4,4a,6a,7-hexahydro-1-hydroxy-7,8-dimethyl-2-oxo-, (1S-(1alpha,4aalpha,6abeta,7alpha,9aR*))-

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
312.75 g/molcalc.
Exact mass
312.0765 Dacalc.
LogP (octanol/water)
1.35calc.
Topological polar surface area
83.83 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
2calc.
Heavy atoms
21calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.6calc.
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, O=C1CC23C=CCC2C=CC3CO1

O=C1CC23C=CCC2C=CC3CO1

3 rings, 13 atoms.

2 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.

AA 57 suppliers

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AA 57 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 AA 57 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 AA 57 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about AA 57, based on the data on this page

What is AA 57?

AA-57 is a terpene lactone.

What is the CAS number of AA 57?

The CAS registry number of AA 57 is 68026-87-9.

What is the molecular formula and weight of AA 57?

The molecular formula of AA 57 is C15H17ClO5 and its molar mass is 312.75 g/mol.

What is AA 57 used for?

Known uses and roles of AA 57 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is AA 57 hazardous?

No GHS hazard classification for AA 57 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 AA 57?

AA 57 is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy AA 57?

Post a free request on CompoundList and suppliers of AA 57 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of AA 57?

Suppliers quote AA 57 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 AA 57

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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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