(4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid

C15H24O3 — CID 42631323

IUPAC(4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid
SMILESCC1(C)CC[C@@](C)(O)[C@@H]2CCC(C(=O)O)=C[C@@H]2C1
InChIInChI=1S/C15H24O3/c1-14(2)6-7-15(3,18)12-5-4-10(13(16)17)8-11(12)9-14/h8,11-12,18H,4-7,9H2,1-3H3,(H,16,17)/t11-,12-,15-/m1/s1
InChIKeyFCCZNLPVQDZELH-LALPHHSUSA-N
MW252.35 g/mol
LogP2.98
Rot. Bonds1

About (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid

(4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid (PubChem CID 42631323) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid.

Molecular Properties

Compound Name(4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid
PubChem CID42631323
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid
SMILESCC1(C)CC[C@@](C)(O)[C@@H]2CCC(C(=O)O)=C[C@@H]2C1
InChIInChI=1S/C15H24O3/c1-14(2)6-7-15(3,18)12-5-4-10(13(16)17)8-11(12)9-14/h8,11-12,18H,4-7,9H2,1-3H3,(H,16,17)/t11-,12-,15-/m1/s1
InChIKeyFCCZNLPVQDZELH-LALPHHSUSA-N
XLogP2.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid?
The IUPAC name of (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid (CID 42631323) is (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid.
What is the SMILES notation for (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid?
The canonical SMILES for (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid is CC1(C)CC[C@@](C)(O)[C@@H]2CCC(C(=O)O)=C[C@@H]2C1.
What is the InChIKey of (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid?
The InChIKey is FCCZNLPVQDZELH-LALPHHSUSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)6-7-15(3,18)12-5-4-10(13(16)17)8-11(12)9-14/h8,11-12,18H,4-7,9H2,1-3H3,(H,16,17)/t11-,12-,15-/m1/s1.
What are the key properties of (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid?
(4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid is sourced from PubChem (CID 42631323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).