[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone

C33H30O3 — CID 122230860

IUPAC[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone
SMILESC=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H30O3/c1-22-9-17-28(18-10-22)32(35)21-24(3)30(33(32,36)29-19-11-23(2)12-20-29)31(34)27-15-13-26(14-16-27)25-7-5-4-6-8-25/h4-20,30,35-36H,3,21H2,1-2H3/t30?,32-,33-/m0/s1
InChIKeyTVSVPCRDUQDQKT-OUGUWIJHSA-N
MW474.60 g/mol
LogP6.50
Rot. Bonds5

About [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone

[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone (PubChem CID 122230860) has the molecular formula C33H30O3 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone
PubChem CID122230860
Molecular FormulaC33H30O3
Molecular Weight474.60 g/mol
Exact Mass474.22
IUPAC Name[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone
SMILESC=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H30O3/c1-22-9-17-28(18-10-22)32(35)21-24(3)30(33(32,36)29-19-11-23(2)12-20-29)31(34)27-15-13-26(14-16-27)25-7-5-4-6-8-25/h4-20,30,35-36H,3,21H2,1-2H3/t30?,32-,33-/m0/s1
InChIKeyTVSVPCRDUQDQKT-OUGUWIJHSA-N
XLogP6.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dihydroxy-2,3-diphenylinden-1-one
CID 10543421
(E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one
CID 134834812
3,3'-Dibenzyl-3,3'-dihydroxy-[2,2'-bi-1H-indene]-1,1'-dione
CID 139071289
[(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
CID 139093565
(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
CID 139175762
(3S,5S)-5-hydroxy-3-methyl-1,5-bis(4-phenylphenyl)heptane-1,6-dione
CID 168308140
(4-Fluorophenyl)-[2-(4-fluorophenyl)-2-hydroxy-4,5-diphenylcyclopentyl]methanone
CID 25229327
[(1S,2R,4S,5R)-4,5-bis(4-fluorophenyl)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
CID 60199878
2-Fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenyl-3-(4-phenylphenyl)propan-1-one
CID 132850439
3-Hydroxy-2-(4-methylphenyl)-3-phenyl-1-indanone
CID 3334700
(E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 636444
[(1R,2S,3R,4S)-2,3-dibenzoyl-4-hydroxy-4-phenylcyclopentyl]-phenylmethanone
CID 10254313

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone?
The IUPAC name of [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone (CID 122230860) is [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone is C=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone?
The InChIKey is TVSVPCRDUQDQKT-OUGUWIJHSA-N. The full InChI is InChI=1S/C33H30O3/c1-22-9-17-28(18-10-22)32(35)21-24(3)30(33(32,36)29-19-11-23(2)12-20-29)31(34)27-15-13-26(14-16-27)25-7-5-4-6-8-25/h4-20,30,35-36H,3,21H2,1-2H3/t30?,32-,33-/m0/s1.
What are the key properties of [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone?
[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone has a molecular weight of 474.60 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 122230860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).