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

C11H18O2 — CID 130764332

IUPAC(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
SMILESC[C@]12CCCC[C@H]1CC(C(=O)O)C2
InChIInChI=1S/C11H18O2/c1-11-5-3-2-4-9(11)6-8(7-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8?,9-,11+/m0/s1
InChIKeyFABPEWILLJKSJE-CAWIPBJDSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds1

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

(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid (PubChem CID 130764332) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
PubChem CID130764332
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
SMILESC[C@]12CCCC[C@H]1CC(C(=O)O)C2
InChIInChI=1S/C11H18O2/c1-11-5-3-2-4-9(11)6-8(7-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8?,9-,11+/m0/s1
InChIKeyFABPEWILLJKSJE-CAWIPBJDSA-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,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid with MolForge

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Related Compounds

(2R,4aR,8aR)-2-chloro-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 640677
2-cyclopentyl-2-methylcyclopropane-1-carboxylic acid
CID 62633940
(1-methylcyclopentyl)cyclohexane
CID 13217819
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 71361825
(2R,4aR)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 169205575
(2R,6aS)-2-fluoro-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 170095403
(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 15322398
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
CID 154722372
(4aR,8aR)-3-[2,2-bis(sulfanyl)ethenyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 10106590
(2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane
CID 144603814
carbonic acid;1,2-dimethylcyclohexan-1-amine
CID 173050882
1-(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone
CID 172577727

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid?
The IUPAC name of (3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid (CID 130764332) is (3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid?
The canonical SMILES for (3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid is C[C@]12CCCC[C@H]1CC(C(=O)O)C2.
What is the InChIKey of (3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid?
The InChIKey is FABPEWILLJKSJE-CAWIPBJDSA-N. The full InChI is InChI=1S/C11H18O2/c1-11-5-3-2-4-9(11)6-8(7-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8?,9-,11+/m0/s1.
What are the key properties of (3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid?
(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-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,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid is sourced from PubChem (CID 130764332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).