3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde

C13H12O3 — CID 57136212

IUPAC3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde
SMILESO=CC1C(O)C(=O)C2C(c3ccccc3)C12
InChIInChI=1S/C13H12O3/c14-6-8-10-9(7-4-2-1-3-5-7)11(10)13(16)12(8)15/h1-6,8-12,15H
InChIKeyZZROMPVKFOKYAI-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.77
Rot. Bonds2

About 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde

3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde (PubChem CID 57136212) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde
PubChem CID57136212
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde
SMILESO=CC1C(O)C(=O)C2C(c3ccccc3)C12
InChIInChI=1S/C13H12O3/c14-6-8-10-9(7-4-2-1-3-5-7)11(10)13(16)12(8)15/h1-6,8-12,15H
InChIKeyZZROMPVKFOKYAI-UHFFFAOYSA-N
XLogP0.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R,10S)-10-hydroxy-2-phenylspiro[4.5]decane-4,9-dione
CID 139254968
(6R,7R)-5-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
CID 135030324
(2S,5R,10S)-10-hydroxy-2-phenylspiro[4.5]decane-4,9-dione
CID 139254967
3-Hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one
CID 54396171
4-Ethenyl-3-hydroxy-6-phenylbicyclo[3.1.0]hexan-2-one
CID 57111926
(1S,5S,6R,7R)-5-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
CID 44127338

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde?
The IUPAC name of 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde (CID 57136212) is 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde.
What is the SMILES notation for 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde?
The canonical SMILES for 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde is O=CC1C(O)C(=O)C2C(c3ccccc3)C12.
What is the InChIKey of 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde?
The InChIKey is ZZROMPVKFOKYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-6-8-10-9(7-4-2-1-3-5-7)11(10)13(16)12(8)15/h1-6,8-12,15H.
What are the key properties of 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde?
3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde is sourced from PubChem (CID 57136212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).