(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid

C11H16O3 — CID 140980902

IUPAC(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
SMILESC[C@@]12CCCC(=O)[C@@H]1CC[C@@H]2C(=O)O
InChIInChI=1S/C11H16O3/c1-11-6-2-3-9(12)7(11)4-5-8(11)10(13)14/h7-8H,2-6H2,1H3,(H,13,14)/t7-,8+,11+/m0/s1
InChIKeyIUYSGVZKAVZEQB-VAOFZXAKSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds1

About (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid

(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid (PubChem CID 140980902) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
PubChem CID140980902
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
SMILESC[C@@]12CCCC(=O)[C@@H]1CC[C@@H]2C(=O)O
InChIInChI=1S/C11H16O3/c1-11-6-2-3-9(12)7(11)4-5-8(11)10(13)14/h7-8H,2-6H2,1H3,(H,13,14)/t7-,8+,11+/m0/s1
InChIKeyIUYSGVZKAVZEQB-VAOFZXAKSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid?
The IUPAC name of (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid (CID 140980902) is (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid?
The canonical SMILES for (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid is C[C@@]12CCCC(=O)[C@@H]1CC[C@@H]2C(=O)O.
What is the InChIKey of (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid?
The InChIKey is IUYSGVZKAVZEQB-VAOFZXAKSA-N. The full InChI is InChI=1S/C11H16O3/c1-11-6-2-3-9(12)7(11)4-5-8(11)10(13)14/h7-8H,2-6H2,1H3,(H,13,14)/t7-,8+,11+/m0/s1.
What are the key properties of (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid?
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 140980902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).