methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate

C11H16O3 — CID 14961717

IUPACmethyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12CCCC[C@@H]1CC(=O)C2
InChIInChI=1S/C11H16O3/c1-14-10(13)11-5-3-2-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3/t8-,11+/m1/s1
InChIKeyXUXICUOPSJXEJB-KCJUWKMLSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds1

About methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate

methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate (PubChem CID 14961717) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
PubChem CID14961717
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12CCCC[C@@H]1CC(=O)C2
InChIInChI=1S/C11H16O3/c1-14-10(13)11-5-3-2-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3/t8-,11+/m1/s1
InChIKeyXUXICUOPSJXEJB-KCJUWKMLSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl hexyl cyclopentanone carboxylate
CID 162249
Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester
CID 11275881
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
CID 15944652
Methyl 2-[2-(cyclohexylmethyl)-3-oxocyclopentyl]acetate
CID 145994274
Methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate
CID 58456348
6-oxo-octahydro-1H-indene-3a-carboxylic acid
CID 83817122
Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, ethyl ester
CID 169863
Methyl 2,2-dimethyl-4-oxocyclopentane-1-carboxylate
CID 83816191
methyl2-oxo-decahydro-1H-benzo[7]annulene-4a-carboxylate,Mixtureofdiastereomers
CID 85312443
methyl 3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]propanoate
CID 12171818
dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 13718207
methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate
CID 134999705

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate (CID 14961717) is methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate is COC(=O)[C@]12CCCC[C@@H]1CC(=O)C2.
What is the InChIKey of methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is XUXICUOPSJXEJB-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-10(13)11-5-3-2-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 14961717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).