(1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one

C12H12O2 — CID 134892948

IUPAC(1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
SMILESO=C1O[C@]2(c3ccccc3)CCC[C@H]12
InChIInChI=1S/C12H12O2/c13-11-10-7-4-8-12(10,14-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10-,12+/m1/s1
InChIKeyCBWLKICKSIGSNJ-PWSUYJOCSA-N
MW188.23 g/mol
LogP2.24
Rot. Bonds1

About (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one

(1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one (PubChem CID 134892948) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
PubChem CID134892948
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
SMILESO=C1O[C@]2(c3ccccc3)CCC[C@H]12
InChIInChI=1S/C12H12O2/c13-11-10-7-4-8-12(10,14-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10-,12+/m1/s1
InChIKeyCBWLKICKSIGSNJ-PWSUYJOCSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-5-phenyloxolan-2-one
CID 88864
gamma-Ethyl-gamma-phenyl-butyrolactone
CID 189141
5-(Fluoromethyl)-5-phenyloxolan-2-one
CID 85702010
3-Cyclopentylpropionic acid, benzyl ester
CID 561111
Benzyl 2-oxocyclopentane-1-carboxylate
CID 9794427
3-(Trifluoromethyl)-3-phenyl-2-oxaspiro[3.6]decane-1-one
CID 44466037
(3R,4R)-4-(4-fluorophenyl)-3-methyloxetan-2-one
CID 101732537
ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 134945948
(3R,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one
CID 139093095
(3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one
CID 139093097
ethyl (1R,5S,7S)-7-phenyl-6-oxabicyclo[3.2.0]heptane-7-carboxylate
CID 10658079
(5R)-5-methyl-5-phenyloxolan-2-one
CID 11030345

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one (CID 134892948) is (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one is O=C1O[C@]2(c3ccccc3)CCC[C@H]12.
What is the InChIKey of (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one?
The InChIKey is CBWLKICKSIGSNJ-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H12O2/c13-11-10-7-4-8-12(10,14-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10-,12+/m1/s1.
What are the key properties of (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one?
(1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one has a molecular weight of 188.23 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134892948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).