1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one

C13H20O2 — CID 10488597

IUPAC1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one
SMILESCC(C)=CC(C)(O)C(=O)C1[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H20O2/c1-8(2)7-13(3,15)12(14)11-9-5-4-6-10(9)11/h7,9-11,15H,4-6H2,1-3H3/t9-,10+,11?,13?
InChIKeyBXWNQSQAMVZJPH-UYVFGJEYSA-N
MW208.30 g/mol
LogP2.32
Rot. Bonds3

About 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one

1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one (PubChem CID 10488597) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one
PubChem CID10488597
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one
SMILESCC(C)=CC(C)(O)C(=O)C1[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H20O2/c1-8(2)7-13(3,15)12(14)11-9-5-4-6-10(9)11/h7,9-11,15H,4-6H2,1-3H3/t9-,10+,11?,13?
InChIKeyBXWNQSQAMVZJPH-UYVFGJEYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one with MolForge

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Related Compounds

(3aZ,5R,9R,9aR)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one
CID 73356776
Verticinol A
CID 139585723
(5R,9R,9aR)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one
CID 162913507
3-(1-Hydroxycyclopentyl)cyclohex-2-en-1-one
CID 12749930
Uzynbcochybccz-uhfffaoysa-
CID 15139939
1-(1-Hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one
CID 15413719
2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
CID 101267962
(3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one
CID 102227830
3-(1-Hydroxycyclopentyl)-5,5-dimethylcyclohex-2-en-1-one
CID 139254963
Cyclohexanol, 1-acetyl-2-ethylidene-
CID 5371435
(E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one
CID 11820016
3-Hydroxy-3,6-dimethyl-6-(3-prop-1-en-2-ylcyclopropen-1-yl)heptan-2-one
CID 21606011

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one?
The IUPAC name of 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one (CID 10488597) is 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one.
What is the SMILES notation for 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one?
The canonical SMILES for 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one is CC(C)=CC(C)(O)C(=O)C1[C@H]2CCC[C@@H]12.
What is the InChIKey of 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one?
The InChIKey is BXWNQSQAMVZJPH-UYVFGJEYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(2)7-13(3,15)12(14)11-9-5-4-6-10(9)11/h7,9-11,15H,4-6H2,1-3H3/t9-,10+,11?,13?.
What are the key properties of 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one?
1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-hydroxy-2,4-dimethylpent-3-en-1-one is sourced from PubChem (CID 10488597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).