(2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one

C32H34O2 — CID 163063535

IUPAC(2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one
SMILESO=C1C(=Cc2ccccc2)CC[C@]12CC1=C(O[C@@H]2c2ccccc2)[C@H](C2=CCCCC2)CCC1
InChIInChI=1S/C32H34O2/c33-30-26(21-23-11-4-1-5-12-23)19-20-32(30)22-27-17-10-18-28(24-13-6-2-7-14-24)29(27)34-31(32)25-15-8-3-9-16-25/h1,3-5,8-9,11-13,15-16,21,28,31H,2,6-7,10,14,17-20,22H2/t28-,31+,32-/m0/s1
InChIKeyCEWFKTJMXFUPQH-YXQUNVLPSA-N
MW450.62 g/mol
LogP8.14
Rot. Bonds3

About (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one

(2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one (PubChem CID 163063535) has the molecular formula C32H34O2 and a molecular weight of 450.62 g/mol. Its IUPAC name is (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one.

Molecular Properties

Compound Name(2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one
PubChem CID163063535
Molecular FormulaC32H34O2
Molecular Weight450.62 g/mol
Exact Mass450.26
IUPAC Name(2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one
SMILESO=C1C(=Cc2ccccc2)CC[C@]12CC1=C(O[C@@H]2c2ccccc2)[C@H](C2=CCCCC2)CCC1
InChIInChI=1S/C32H34O2/c33-30-26(21-23-11-4-1-5-12-23)19-20-32(30)22-27-17-10-18-28(24-13-6-2-7-14-24)29(27)34-31(32)25-15-8-3-9-16-25/h1,3-5,8-9,11-13,15-16,21,28,31H,2,6-7,10,14,17-20,22H2/t28-,31+,32-/m0/s1
InChIKeyCEWFKTJMXFUPQH-YXQUNVLPSA-N
XLogP8.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,8R)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one
CID 163063538
(2R,3S,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one
CID 163063536
cis-(2R,6S)-2-[[(1R,3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one
CID 124867485
(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one
CID 139039504
6-benzylidene-2,2-dimethylcyclohexan-1-one
CID 598624
2-(cyclohexen-1-yl)-6-cyclohexylidenecyclohexan-1-one
CID 3016281
(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
CID 117060458
2-benzylidene-3-pyridin-3-ylcyclohexan-1-one
CID 68642932
8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one
CID 3768048
(5E)-5-benzylidene-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride
CID 6516860
(5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one
CID 10637822
(4R,8Z)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazolin-2-one
CID 2049954

Frequently Asked Questions

What is the IUPAC name of (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one?
The IUPAC name of (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one (CID 163063535) is (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one.
What is the SMILES notation for (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one?
The canonical SMILES for (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one is O=C1C(=Cc2ccccc2)CC[C@]12CC1=C(O[C@@H]2c2ccccc2)[C@H](C2=CCCCC2)CCC1.
What is the InChIKey of (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one?
The InChIKey is CEWFKTJMXFUPQH-YXQUNVLPSA-N. The full InChI is InChI=1S/C32H34O2/c33-30-26(21-23-11-4-1-5-12-23)19-20-32(30)22-27-17-10-18-28(24-13-6-2-7-14-24)29(27)34-31(32)25-15-8-3-9-16-25/h1,3-5,8-9,11-13,15-16,21,28,31H,2,6-7,10,14,17-20,22H2/t28-,31+,32-/m0/s1.
What are the key properties of (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one?
(2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one has a molecular weight of 450.62 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,8S)-5'-benzylidene-8-(cyclohexen-1-yl)-2-phenylspiro[2,4,5,6,7,8-hexahydrochromene-3,2'-cyclopentane]-1'-one is sourced from PubChem (CID 163063535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).