(1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid

C8H10O3 — CID 90968014

IUPAC(1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC[C@H]1[C@@H]2CCC(=O)[C@]12C(=O)O
InChIInChI=1S/C8H10O3/c1-4-5-2-3-6(9)8(4,5)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)/t4-,5-,8-/m0/s1
InChIKeyQEXBGBANNSYWOE-YQJDLUKNSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds1

About (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid

(1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 90968014) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID90968014
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC[C@H]1[C@@H]2CCC(=O)[C@]12C(=O)O
InChIInChI=1S/C8H10O3/c1-4-5-2-3-6(9)8(4,5)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)/t4-,5-,8-/m0/s1
InChIKeyQEXBGBANNSYWOE-YQJDLUKNSA-N
XLogP0.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
CID 102019424
(1R,5R,6S)-6-fluoro-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 130756032
cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
CID 10920759
N,N-diethyl-10-oxotricyclo[5.3.0.02,6]decane-1-carboxamide
CID 15548455
(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one
CID 10035259
1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one
CID 85099685
methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate
CID 15432640
(1R,5S,6R,7S)-6-methyltricyclo[5.3.0.01,5]decan-2-one
CID 130891455
4,4,13-trimethyl-3,17-dioxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
CID 631449
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
1-hydroxy-2,7-dimethylcycloheptane-1-carboxylic acid
CID 83906995

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid (CID 90968014) is (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid is C[C@H]1[C@@H]2CCC(=O)[C@]12C(=O)O.
What is the InChIKey of (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is QEXBGBANNSYWOE-YQJDLUKNSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-5-2-3-6(9)8(4,5)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)/t4-,5-,8-/m0/s1.
What are the key properties of (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 154.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 90968014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).