(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

C18H14O3 — CID 122391970

IUPAC(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC[C@@H]2[C@@H](c3ccccc3)[C@]12C(=O)c1ccccc1
InChIInChI=1S/C18H14O3/c19-16(13-9-5-2-6-10-13)18-14(11-21-17(18)20)15(18)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-,18-/m1/s1
InChIKeyYHJQKGRKEMBZCJ-IIDMSEBBSA-N
MW278.31 g/mol
LogP2.83
Rot. Bonds3

About (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 122391970) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID122391970
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC[C@@H]2[C@@H](c3ccccc3)[C@]12C(=O)c1ccccc1
InChIInChI=1S/C18H14O3/c19-16(13-9-5-2-6-10-13)18-14(11-21-17(18)20)15(18)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-,18-/m1/s1
InChIKeyYHJQKGRKEMBZCJ-IIDMSEBBSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15687539
methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 132506052
(1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one
CID 11302671
(4R,5S)-5-benzoyl-4,5-diphenyloxolan-2-one
CID 101447740
(2-fluoro-3-phenyloxiran-2-yl)-phenylmethanone
CID 14343422
1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione
CID 135030842
(E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
CID 132549132
1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102391621
1-hydroxy-2,7b-dihydro-1aH-cyclopropa[c]chromene-1-carboxylic acid
CID 141055750
(1S,5R,6R)-6-ethenyl-1-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 10513426
(4-methyl-5-phenyl-1,3-dioxolan-4-yl)-phenylmethanone
CID 19878484
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 122391970) is (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is O=C1OC[C@@H]2[C@@H](c3ccccc3)[C@]12C(=O)c1ccccc1.
What is the InChIKey of (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is YHJQKGRKEMBZCJ-IIDMSEBBSA-N. The full InChI is InChI=1S/C18H14O3/c19-16(13-9-5-2-6-10-13)18-14(11-21-17(18)20)15(18)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-,18-/m1/s1.
What are the key properties of (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 278.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 122391970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).