(1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H12O2 — CID 134888045

IUPAC(1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@@H]2C=C[C@@H](O2)C1c1ccccc1
InChIInChI=1S/C13H12O2/c14-11-8-10-6-7-12(15-10)13(11)9-4-2-1-3-5-9/h1-7,10,12-13H,8H2/t10-,12+,13?/m0/s1
InChIKeyPARLAHSMMUUGQO-LQNXFFKNSA-N
MW200.24 g/mol
LogP2.07
Rot. Bonds1

About (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134888045) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134888045
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@@H]2C=C[C@@H](O2)C1c1ccccc1
InChIInChI=1S/C13H12O2/c14-11-8-10-6-7-12(15-10)13(11)9-4-2-1-3-5-9/h1-7,10,12-13H,8H2/t10-,12+,13?/m0/s1
InChIKeyPARLAHSMMUUGQO-LQNXFFKNSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-5-phenyloxolan-3-one
CID 568892
4-Acetyl-5-phenyloxolan-2-one
CID 3040835
2H-Pyran-2,4(3H)-dione, dihydro-6-phenyl-
CID 558696
3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
2-Phenyloxan-4-one
CID 18976535
3-Phenyloxan-4-one
CID 58075264
(S)-Phenyl-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 11139047
Cis-2,6-Diphenyltetrahydropyrone
CID 388786
4-Methoxy-1,4-diphenylbutan-2-one
CID 24881475
Cyclohexanone, 2-(methoxyphenylmethyl)-
CID 10856950
Trans-2,6-Diphenyltetrahydropyrone
CID 388785
5-Phenyloxolan-3-one
CID 15310463

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134888045) is (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is O=C1C[C@@H]2C=C[C@@H](O2)C1c1ccccc1.
What is the InChIKey of (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is PARLAHSMMUUGQO-LQNXFFKNSA-N. The full InChI is InChI=1S/C13H12O2/c14-11-8-10-6-7-12(15-10)13(11)9-4-2-1-3-5-9/h1-7,10,12-13H,8H2/t10-,12+,13?/m0/s1.
What are the key properties of (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 200.24 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134888045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).