(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one

C20H18O — CID 10978676

IUPAC(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1[C@H](c2ccccc2)[C@@H]2C=C[C@@H](C2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H18O/c21-20-18(14-7-3-1-4-8-14)16-11-12-17(13-16)19(20)15-9-5-2-6-10-15/h1-12,16-19H,13H2/t16-,17+,18-,19+
InChIKeyUTGZUWWUUHDRNH-QGFMHUBQSA-N
MW274.36 g/mol
LogP4.33
Rot. Bonds2

About (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one

(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10978676) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one
PubChem CID10978676
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1[C@H](c2ccccc2)[C@@H]2C=C[C@@H](C2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H18O/c21-20-18(14-7-3-1-4-8-14)16-11-12-17(13-16)19(20)15-9-5-2-6-10-15/h1-12,16-19H,13H2/t16-,17+,18-,19+
InChIKeyUTGZUWWUUHDRNH-QGFMHUBQSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.33
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

(1R,6S,8R)-8-phenylbicyclo[4.2.1]nona-2,4-dien-7-one
CID 42644034
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
5-bromo-6-phenylbicyclo[2.2.1]hept-2-ene
CID 67143364
(1R,2S,4S,5R)-2,4-diphenyl-8-oxabicyclo[3.2.1]octan-3-one
CID 98624727
(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one
CID 117069734
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101128587
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one
CID 14565057
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one (CID 10978676) is (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one is O=C1[C@H](c2ccccc2)[C@@H]2C=C[C@@H](C2)[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UTGZUWWUUHDRNH-QGFMHUBQSA-N. The full InChI is InChI=1S/C20H18O/c21-20-18(14-7-3-1-4-8-14)16-11-12-17(13-16)19(20)15-9-5-2-6-10-15/h1-12,16-19H,13H2/t16-,17+,18-,19+.
What are the key properties of (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 274.36 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10978676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).