(1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H12O2 — CID 100951712

IUPAC(1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@H]2C=C(c3ccccc3)[C@@H](C1)O2
InChIInChI=1S/C13H12O2/c14-10-6-11-8-12(13(7-10)15-11)9-4-2-1-3-5-9/h1-5,8,11,13H,6-7H2/t11-,13+/m0/s1
InChIKeyBZHLVALCHWUVEH-WCQYABFASA-N
MW200.24 g/mol
LogP2.20
Rot. Bonds1

About (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 100951712) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID100951712
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@H]2C=C(c3ccccc3)[C@@H](C1)O2
InChIInChI=1S/C13H12O2/c14-10-6-11-8-12(13(7-10)15-11)9-4-2-1-3-5-9/h1-5,8,11,13H,6-7H2/t11-,13+/m0/s1
InChIKeyBZHLVALCHWUVEH-WCQYABFASA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
3-(4-Iodo-phenyl)-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449967
2,2-Dimethyl-5-phenyloxolan-3-one
CID 568892
4-Acetyl-5-phenyloxolan-2-one
CID 3040835
4-(Benzyloxy)cyclohexanone
CID 10987369
5-Benzyl-3-methylideneoxolan-2-one
CID 316016
3-(4-Fluoro-phenyl)-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449989
2H-Pyran-2,4(3H)-dione, dihydro-6-phenyl-
CID 558696
3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
3-(Benzyloxy)cyclopentan-1-one
CID 14937024
2-Phenyloxan-4-one
CID 18976535
3-Phenyloxan-4-one
CID 58075264

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 100951712) is (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is O=C1C[C@H]2C=C(c3ccccc3)[C@@H](C1)O2.
What is the InChIKey of (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is BZHLVALCHWUVEH-WCQYABFASA-N. The full InChI is InChI=1S/C13H12O2/c14-10-6-11-8-12(13(7-10)15-11)9-4-2-1-3-5-9/h1-5,8,11,13H,6-7H2/t11-,13+/m0/s1.
What are the key properties of (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 200.24 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 100951712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).