3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one

C14H16O3 — CID 54396171

IUPAC3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one
SMILESCC(O)C1C(O)C(=O)C2C(c3ccccc3)C21
InChIInChI=1S/C14H16O3/c1-7(15)9-11-10(8-5-3-2-4-6-8)12(11)14(17)13(9)16/h2-7,9-13,15-16H,1H3
InChIKeyVKCLXNBHPXHXOS-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.96
Rot. Bonds2

About 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one

3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one (PubChem CID 54396171) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one
PubChem CID54396171
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one
SMILESCC(O)C1C(O)C(=O)C2C(c3ccccc3)C21
InChIInChI=1S/C14H16O3/c1-7(15)9-11-10(8-5-3-2-4-6-8)12(11)14(17)13(9)16/h2-7,9-13,15-16H,1H3
InChIKeyVKCLXNBHPXHXOS-UHFFFAOYSA-N
XLogP0.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 71696963
(1R,3R,4S,5S)-4-hydroxy-3-methyl-1-phenylbicyclo[3.2.1]octan-8-one
CID 138980990
(2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione
CID 10803134
3-[3-[[6-[(E)-hept-1-enyl]-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid
CID 20386014
methyl 3-[3-[[6-[(E)-hept-1-enyl]-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoate
CID 20386022
1-(1,2-Dihydroxy-4-phenylbutyl)bicyclo[3.1.0]hexan-3-one
CID 21554309
methyl 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoate
CID 53633703
3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid
CID 54416348
4-Ethenyl-3-hydroxy-6-phenylbicyclo[3.1.0]hexan-2-one
CID 57111926
3-Hydroxy-4-oxo-6-phenylbicyclo[3.1.0]hexane-2-carbaldehyde
CID 57136212
(2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one
CID 58090971
(2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one
CID 67428000

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one (CID 54396171) is 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one is CC(O)C1C(O)C(=O)C2C(c3ccccc3)C21.
What is the InChIKey of 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one?
The InChIKey is VKCLXNBHPXHXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-7(15)9-11-10(8-5-3-2-4-6-8)12(11)14(17)13(9)16/h2-7,9-13,15-16H,1H3.
What are the key properties of 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one?
3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one has a molecular weight of 232.28 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1-hydroxyethyl)-6-phenylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 54396171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).