methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate

C24H28O3 — CID 86276422

IUPACmethyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate
SMILESC=C(CCc1ccccc1)[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C24H28O3/c1-17(14-15-19-10-6-4-7-11-19)22-18(2)21(20-12-8-5-9-13-20)16-24(22,26)23(25)27-3/h4-13,18,21-22,26H,1,14-16H2,2-3H3/t18-,21+,22+,24-/m1/s1
InChIKeyDWXVGCZRHZEDHY-CMCISMSHSA-N
MW364.49 g/mol
LogP4.52
Rot. Bonds6

About methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate

methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate (PubChem CID 86276422) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate
PubChem CID86276422
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Namemethyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate
SMILESC=C(CCc1ccccc1)[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C24H28O3/c1-17(14-15-19-10-6-4-7-11-19)22-18(2)21(20-12-8-5-9-13-20)16-24(22,26)23(25)27-3/h4-13,18,21-22,26H,1,14-16H2,2-3H3/t18-,21+,22+,24-/m1/s1
InChIKeyDWXVGCZRHZEDHY-CMCISMSHSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

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CID 40816
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CID 112035
Ethyl 9-hydroxyfluorene-9-carboxylate
CID 239080
1-Hydroxy-4-phenylcyclohexane-1-carboxylic acid
CID 817788
Methyl cyclopentylmandelate, (-)-
CID 36689088
2-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 78969488
ethyl (2R)-2-hydroxy-4-(4-phenylphenyl)-2-(trifluoromethyl)pent-4-enoate
CID 135055354
Methyl 2-oxo-2-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 72819917
Ethyl 1-hydroxy-2,3-diphenylcycloprop-2-ene-1-carboxylate
CID 91727179
2-Benzyl-2-hydroxy-3-phenylpropanoic acid
CID 2749084

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate (CID 86276422) is methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate is C=C(CCc1ccccc1)[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC.
What is the InChIKey of methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate?
The InChIKey is DWXVGCZRHZEDHY-CMCISMSHSA-N. The full InChI is InChI=1S/C24H28O3/c1-17(14-15-19-10-6-4-7-11-19)22-18(2)21(20-12-8-5-9-13-20)16-24(22,26)23(25)27-3/h4-13,18,21-22,26H,1,14-16H2,2-3H3/t18-,21+,22+,24-/m1/s1.
What are the key properties of methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate?
methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-(4-phenylbut-1-en-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 86276422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).