1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone

C16H18O2 — CID 134969491

IUPAC1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
SMILESCC(=O)[C@]1(c2ccccc2)C[C@H]2C=C(C)C[C@@H]1O2
InChIInChI=1S/C16H18O2/c1-11-8-14-10-16(12(2)17,15(9-11)18-14)13-6-4-3-5-7-13/h3-8,14-15H,9-10H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyULXGQITWTZKJOS-PMPSAXMXSA-N
MW242.32 g/mol
LogP3.02
Rot. Bonds2

About 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone

1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone (PubChem CID 134969491) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
PubChem CID134969491
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
SMILESCC(=O)[C@]1(c2ccccc2)C[C@H]2C=C(C)C[C@@H]1O2
InChIInChI=1S/C16H18O2/c1-11-8-14-10-16(12(2)17,15(9-11)18-14)13-6-4-3-5-7-13/h3-8,14-15H,9-10H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyULXGQITWTZKJOS-PMPSAXMXSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone with MolForge

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Related Compounds

2-Phenyloxan-4-one
CID 18976535
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
3-Phenyl-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 9794826
4-Methoxy-1,4-diphenylbutan-2-one
CID 24881475
Cyclohexanone, 2-(methoxyphenylmethyl)-
CID 10856950
2(3H)-Furanone, dihydro-3-allyl-5-methyl-3-phenyl-
CID 59041
3-Phenyloxolane-3-carbaldehyde
CID 91647497
ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54585542
(4-Ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone
CID 73348953
[(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate
CID 162820446
(2S)-7-benzoyl-4-methoxy-5,5-bis(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-one
CID 49858782
(2R,3R,6R)-3,6-dimethyl-2-phenyloxan-4-one
CID 9837133

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
The IUPAC name of 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone (CID 134969491) is 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
The canonical SMILES for 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone is CC(=O)[C@]1(c2ccccc2)C[C@H]2C=C(C)C[C@@H]1O2.
What is the InChIKey of 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
The InChIKey is ULXGQITWTZKJOS-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H18O2/c1-11-8-14-10-16(12(2)17,15(9-11)18-14)13-6-4-3-5-7-13/h3-8,14-15H,9-10H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone has a molecular weight of 242.32 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone is sourced from PubChem (CID 134969491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).