methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate

C22H24O3 — CID 86276426

IUPACmethyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H](c2ccccc2)[C@@H](C)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H24O3/c1-16-19(18-11-7-4-8-12-18)15-22(24,21(23)25-2)20(16)14-13-17-9-5-3-6-10-17/h3-14,16,19-20,24H,15H2,1-2H3/b14-13+/t16-,19+,20+,22-/m1/s1
InChIKeyHQEZLZLTGYPMIL-DYAIMBLLSA-N
MW336.43 g/mol
LogP4.04
Rot. Bonds4

About methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate

methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate (PubChem CID 86276426) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate
PubChem CID86276426
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Namemethyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H](c2ccccc2)[C@@H](C)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H24O3/c1-16-19(18-11-7-4-8-12-18)15-22(24,21(23)25-2)20(16)14-13-17-9-5-3-6-10-17/h3-14,16,19-20,24H,15H2,1-2H3/b14-13+/t16-,19+,20+,22-/m1/s1
InChIKeyHQEZLZLTGYPMIL-DYAIMBLLSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

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CID 40816
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Ethyl 9-hydroxyfluorene-9-carboxylate
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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,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate (CID 86276426) is methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate is COC(=O)[C@@]1(O)C[C@H](c2ccccc2)[C@@H](C)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate?
The InChIKey is HQEZLZLTGYPMIL-DYAIMBLLSA-N. The full InChI is InChI=1S/C22H24O3/c1-16-19(18-11-7-4-8-12-18)15-22(24,21(23)25-2)20(16)14-13-17-9-5-3-6-10-17/h3-14,16,19-20,24H,15H2,1-2H3/b14-13+/t16-,19+,20+,22-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate?
methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S)-1-hydroxy-3-methyl-4-phenyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 86276426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).