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

C11H18O2 — CID 15322398

IUPAC(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid
SMILESC[C@]12CCCC[C@H]1C(C(=O)O)CC2
InChIInChI=1S/C11H18O2/c1-11-6-3-2-4-9(11)8(5-7-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8?,9-,11+/m0/s1
InChIKeyKQRINYWEVTTWQC-CAWIPBJDSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds1

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

(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid (PubChem CID 15322398) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid
PubChem CID15322398
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid
SMILESC[C@]12CCCC[C@H]1C(C(=O)O)CC2
InChIInChI=1S/C11H18O2/c1-11-6-3-2-4-9(11)8(5-7-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8?,9-,11+/m0/s1
InChIKeyKQRINYWEVTTWQC-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 (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid with MolForge

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Related Compounds

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(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
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1,8,11-trimethyltricyclo[6.5.1.02,7]tetradecane
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid?
The IUPAC name of (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid (CID 15322398) is (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid.
What is the SMILES notation for (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid?
The canonical SMILES for (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid is C[C@]12CCCC[C@H]1C(C(=O)O)CC2.
What is the InChIKey of (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid?
The InChIKey is KQRINYWEVTTWQC-CAWIPBJDSA-N. The full InChI is InChI=1S/C11H18O2/c1-11-6-3-2-4-9(11)8(5-7-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8?,9-,11+/m0/s1.
What are the key properties of (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid?
(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-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 (3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid is sourced from PubChem (CID 15322398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).