(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid

C11H18O2 — CID 154722372

IUPAC(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
SMILESC[C@]12CCCC[C@H]1CCC2C(=O)O
InChIInChI=1S/C11H18O2/c1-11-7-3-2-4-8(11)5-6-9(11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9?,11-/m0/s1
InChIKeyVKPWILZXQPNTJO-QCZWPSDZSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds1

About (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid

(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid (PubChem CID 154722372) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
PubChem CID154722372
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
SMILESC[C@]12CCCC[C@H]1CCC2C(=O)O
InChIInChI=1S/C11H18O2/c1-11-7-3-2-4-8(11)5-6-9(11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9?,11-/m0/s1
InChIKeyVKPWILZXQPNTJO-QCZWPSDZSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
2-cyclopentyl-2-methylcyclopropane-1-carboxylic acid
CID 62633940
trans-(1S,2S)-2-cyclopropyl-2-methylcyclopropane-1-carboxylic acid
CID 915452
cis-(1R,2S)-2-cyclopropyl-2-methylcyclopropane-1-carboxylic acid
CID 915450
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydrate
CID 140986703
1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;molecular hydrogen
CID 145168942
methyl (5R,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028363
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 140983658
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 54379102

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid?
The IUPAC name of (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid (CID 154722372) is (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid?
The canonical SMILES for (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid is C[C@]12CCCC[C@H]1CCC2C(=O)O.
What is the InChIKey of (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid?
The InChIKey is VKPWILZXQPNTJO-QCZWPSDZSA-N. The full InChI is InChI=1S/C11H18O2/c1-11-7-3-2-4-8(11)5-6-9(11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9?,11-/m0/s1.
What are the key properties of (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid?
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid is sourced from PubChem (CID 154722372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).