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

C15H22O4 — CID 163008835

IUPAC3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid
SMILESCC(C)C(=O)C12C=C(C(=O)O)CCC1C(C)CC2O
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)
InChIKeyDPAPFQJDXGYKDD-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.02
Rot. Bonds3

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

3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid (PubChem CID 163008835) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid
PubChem CID163008835
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid
SMILESCC(C)C(=O)C12C=C(C(=O)O)CCC1C(C)CC2O
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)
InChIKeyDPAPFQJDXGYKDD-UHFFFAOYSA-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 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 3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid?
The IUPAC name of 3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid (CID 163008835) is 3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid?
The canonical SMILES for 3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid is CC(C)C(=O)C12C=C(C(=O)O)CCC1C(C)CC2O.
What is the InChIKey of 3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid?
The InChIKey is DPAPFQJDXGYKDD-UHFFFAOYSA-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).
What are the key properties of 3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid?
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 3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid is sourced from PubChem (CID 163008835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).