(1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid

C15H22O4 — CID 163008837

IUPAC(1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid
SMILESCC(C)C(=O)[C@@]12C=C(C(=O)O)CC[C@H]1[C@H](C)C[C@H]2O
InChIInChI=1S/C15H22O4/c1-8(2)13(17)15-7-10(14(18)19)4-5-11(15)9(3)6-12(15)16/h7-9,11-12,16H,4-6H2,1-3H3,(H,18,19)/t9-,11+,12-,15+/m1/s1
InChIKeyDPAPFQJDXGYKDD-FQMFCJFBSA-N
MW266.34 g/mol
LogP2.02
Rot. Bonds3

About (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid

(1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid (PubChem CID 163008837) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid
PubChem CID163008837
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid
SMILESCC(C)C(=O)[C@@]12C=C(C(=O)O)CC[C@H]1[C@H](C)C[C@H]2O
InChIInChI=1S/C15H22O4/c1-8(2)13(17)15-7-10(14(18)19)4-5-11(15)9(3)6-12(15)16/h7-9,11-12,16H,4-6H2,1-3H3,(H,18,19)/t9-,11+,12-,15+/m1/s1
InChIKeyDPAPFQJDXGYKDD-FQMFCJFBSA-N
XLogP2.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid?
The IUPAC name of (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid (CID 163008837) is (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid.
What is the SMILES notation for (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid?
The canonical SMILES for (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid is CC(C)C(=O)[C@@]12C=C(C(=O)O)CC[C@H]1[C@H](C)C[C@H]2O.
What is the InChIKey of (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid?
The InChIKey is DPAPFQJDXGYKDD-FQMFCJFBSA-N. The full InChI is InChI=1S/C15H22O4/c1-8(2)13(17)15-7-10(14(18)19)4-5-11(15)9(3)6-12(15)16/h7-9,11-12,16H,4-6H2,1-3H3,(H,18,19)/t9-,11+,12-,15+/m1/s1.
What are the key properties of (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid?
(1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid is sourced from PubChem (CID 163008837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).