(1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one

C15H14O — CID 10878427

IUPAC(1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC1=C[C@@]2(c3ccccc3)C=CC(=O)[C@@H]1C2
InChIInChI=1S/C15H14O/c1-11-9-15(12-5-3-2-4-6-12)8-7-14(16)13(11)10-15/h2-9,13H,10H2,1H3/t13-,15+/m1/s1
InChIKeyFJZQBFDCDMTJNJ-HIFRSBDPSA-N
MW210.28 g/mol
LogP3.03
Rot. Bonds1

About (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one

(1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 10878427) has the molecular formula C15H14O and a molecular weight of 210.28 g/mol. Its IUPAC name is (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID10878427
Molecular FormulaC15H14O
Molecular Weight210.28 g/mol
Exact Mass210.10
IUPAC Name(1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC1=C[C@@]2(c3ccccc3)C=CC(=O)[C@@H]1C2
InChIInChI=1S/C15H14O/c1-11-9-15(12-5-3-2-4-6-12)8-7-14(16)13(11)10-15/h2-9,13H,10H2,1H3/t13-,15+/m1/s1
InChIKeyFJZQBFDCDMTJNJ-HIFRSBDPSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4,6-triphenylcyclohex-2-en-1-one
CID 11012776
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
CID 13380302
(6R)-6-[(1S)-1-hydroxy-2,2-diphenylethyl]-4,4-diphenylcyclohex-2-en-1-one
CID 139057610
(1S,2S,4R,5S)-2,5-diphenylbicyclo[2.2.1]heptane-2,5-diol
CID 124803011
3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid
CID 67688388
4-hydroxy-4-methyl-5-phenylcyclopent-2-en-1-one
CID 10997780
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one
CID 67752422
(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one
CID 102073456
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252590
cis-(1R,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252591
(1S,2S,4S,5S)-2,5-diphenylbicyclo[2.2.2]octane-2,5-diol
CID 102394806

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one (CID 10878427) is (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one is CC1=C[C@@]2(c3ccccc3)C=CC(=O)[C@@H]1C2.
What is the InChIKey of (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is FJZQBFDCDMTJNJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H14O/c1-11-9-15(12-5-3-2-4-6-12)8-7-14(16)13(11)10-15/h2-9,13H,10H2,1H3/t13-,15+/m1/s1.
What are the key properties of (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one?
(1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 210.28 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 10878427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).