(1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

C12H10O3 — CID 11217915

IUPAC(1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESO=C1C=C[C@@H]2O[C@@H]2[C@@]1(O)c1ccccc1
InChIInChI=1S/C12H10O3/c13-10-7-6-9-11(15-9)12(10,14)8-4-2-1-3-5-8/h1-7,9,11,14H/t9-,11-,12+/m0/s1
InChIKeyKAAOXWZHUJBKMQ-ZMLRMANQSA-N
MW202.21 g/mol
LogP0.78
Rot. Bonds1

About (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

(1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 11217915) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name(1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID11217915
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name(1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESO=C1C=C[C@@H]2O[C@@H]2[C@@]1(O)c1ccccc1
InChIInChI=1S/C12H10O3/c13-10-7-6-9-11(15-9)12(10,14)8-4-2-1-3-5-8/h1-7,9,11,14H/t9-,11-,12+/m0/s1
InChIKeyKAAOXWZHUJBKMQ-ZMLRMANQSA-N
XLogP0.78
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 101161981
(1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102410309
(3S,4R)-3-hydroxy-1,4-dimethyl-3-phenylazetidin-2-one
CID 102008054
2,2-diphenylfuran-3-one
CID 154310558
3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one
CID 67630595
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate
CID 86215227
(4R,5S)-4-hydroxy-5-methyl-2,3,4-triphenylcyclopent-2-en-1-one
CID 70037236
1-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 154455032
(4R,5R)-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one
CID 729895
(2S,3S)-2-methyl-3-phenyl-2H-1-benzofuran-3-ol
CID 10633001
(1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol
CID 23256744
(3S,4S,5R)-4-hydroxy-3,5-dimethyl-4-phenyloxolan-2-one
CID 102254828

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 11217915) is (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is O=C1C=C[C@@H]2O[C@@H]2[C@@]1(O)c1ccccc1.
What is the InChIKey of (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is KAAOXWZHUJBKMQ-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H10O3/c13-10-7-6-9-11(15-9)12(10,14)8-4-2-1-3-5-8/h1-7,9,11,14H/t9-,11-,12+/m0/s1.
What are the key properties of (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
(1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 202.21 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 11217915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).