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

C27H26O3 — CID 122230862

IUPAC[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone
SMILESC=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C27H26O3/c1-18-9-13-22(14-10-18)26(29)17-20(3)24(25(28)21-7-5-4-6-8-21)27(26,30)23-15-11-19(2)12-16-23/h4-16,24,29-30H,3,17H2,1-2H3/t24?,26-,27-/m0/s1
InChIKeyPWLHHHRNVCILLS-AXJMSPCVSA-N
MW398.50 g/mol
LogP4.84
Rot. Bonds4

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

[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone (PubChem CID 122230862) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone
PubChem CID122230862
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone
SMILESC=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C27H26O3/c1-18-9-13-22(14-10-18)26(29)17-20(3)24(25(28)21-7-5-4-6-8-21)27(26,30)23-15-11-19(2)12-16-23/h4-16,24,29-30H,3,17H2,1-2H3/t24?,26-,27-/m0/s1
InChIKeyPWLHHHRNVCILLS-AXJMSPCVSA-N
XLogP4.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone?
The IUPAC name of [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone (CID 122230862) is [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone is C=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)c1ccccc1.
What is the InChIKey of [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone?
The InChIKey is PWLHHHRNVCILLS-AXJMSPCVSA-N. The full InChI is InChI=1S/C27H26O3/c1-18-9-13-22(14-10-18)26(29)17-20(3)24(25(28)21-7-5-4-6-8-21)27(26,30)23-15-11-19(2)12-16-23/h4-16,24,29-30H,3,17H2,1-2H3/t24?,26-,27-/m0/s1.
What are the key properties of [(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone?
[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-phenylmethanone has a molecular weight of 398.50 g/mol, XLogP of 4.84, 4 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]-phenylmethanone is sourced from PubChem (CID 122230862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).