methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate

C21H28O3 — CID 86276431

IUPACmethyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate
SMILESC=C[C@H]1[C@H](C2CCCCC2)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C21H28O3/c1-3-18-19(16-12-8-5-9-13-16)17(15-10-6-4-7-11-15)14-21(18,23)20(22)24-2/h3-4,6-7,10-11,16-19,23H,1,5,8-9,12-14H2,2H3/t17-,18+,19-,21-/m1/s1
InChIKeyKQMFZAVHBSHMOL-RCLSDMTESA-N
MW328.45 g/mol
LogP4.08
Rot. Bonds4

About methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate

methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate (PubChem CID 86276431) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate
PubChem CID86276431
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate
SMILESC=C[C@H]1[C@H](C2CCCCC2)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C21H28O3/c1-3-18-19(16-12-8-5-9-13-16)17(15-10-6-4-7-11-15)14-21(18,23)20(22)24-2/h3-4,6-7,10-11,16-19,23H,1,5,8-9,12-14H2,2H3/t17-,18+,19-,21-/m1/s1
InChIKeyKQMFZAVHBSHMOL-RCLSDMTESA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate with MolForge

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Related Compounds

Flurenol-butyl
CID 40816
Methyl 9-hydroxyfluorene-9-carboxylate
CID 267210
Methyl cyclopentylmandelate
CID 89233
Methyl alpha-cyclohexyl-alpha-hydroxybenzeneacetate
CID 112035
Ethyl 9-hydroxyfluorene-9-carboxylate
CID 239080
1-Hydroxy-4-phenylcyclohexane-1-carboxylic acid
CID 817788
2-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 14913071
Ibuverine
CID 163313
ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate
CID 102288387
Methyl cyclopentylmandelate, (-)-
CID 36689088
2-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 78969488
ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 134943694

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate (CID 86276431) is methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate is C=C[C@H]1[C@H](C2CCCCC2)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC.
What is the InChIKey of methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate?
The InChIKey is KQMFZAVHBSHMOL-RCLSDMTESA-N. The full InChI is InChI=1S/C21H28O3/c1-3-18-19(16-12-8-5-9-13-16)17(15-10-6-4-7-11-15)14-21(18,23)20(22)24-2/h3-4,6-7,10-11,16-19,23H,1,5,8-9,12-14H2,2H3/t17-,18+,19-,21-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate?
methyl (1R,2S,3R,4S)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 4.08, 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)-3-cyclohexyl-2-ethenyl-1-hydroxy-4-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 86276431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).