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

C27H32O3 — CID 122230863

IUPACcyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone
SMILESC=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)C1CCCCC1
InChIInChI=1S/C27H32O3/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/h9-16,21,24,29-30H,3-8,17H2,1-2H3/t24?,26-,27-/m0/s1
InChIKeyROJZOUKPFOSCPZ-AXJMSPCVSA-N
MW404.55 g/mol
LogP5.10
Rot. Bonds4

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

cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone (PubChem CID 122230863) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone
PubChem CID122230863
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Namecyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone
SMILESC=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)C1CCCCC1
InChIInChI=1S/C27H32O3/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/h9-16,21,24,29-30H,3-8,17H2,1-2H3/t24?,26-,27-/m0/s1
InChIKeyROJZOUKPFOSCPZ-AXJMSPCVSA-N
XLogP5.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.10
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 cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone?
The IUPAC name of cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone (CID 122230863) is cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone.
What is the SMILES notation for cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone?
The canonical SMILES for cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone is C=C1C[C@](O)(c2ccc(C)cc2)[C@](O)(c2ccc(C)cc2)C1C(=O)C1CCCCC1.
What is the InChIKey of cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone?
The InChIKey is ROJZOUKPFOSCPZ-AXJMSPCVSA-N. The full InChI is InChI=1S/C27H32O3/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/h9-16,21,24,29-30H,3-8,17H2,1-2H3/t24?,26-,27-/m0/s1.
What are the key properties of cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone?
cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone has a molecular weight of 404.55 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone is sourced from PubChem (CID 122230863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).