trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate

C17H22O3 — CID 135055071

IUPACtrans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate
SMILESC=C1CCC[C@@](O)(C(=O)OC)[C@@H]1CCc1ccccc1
InChIInChI=1S/C17H22O3/c1-13-7-6-12-17(19,16(18)20-2)15(13)11-10-14-8-4-3-5-9-14/h3-5,8-9,15,19H,1,6-7,10-12H2,2H3/t15-,17+/m1/s1
InChIKeyQNYZVLRABYVKBH-WBVHZDCISA-N
MW274.36 g/mol
LogP2.88
Rot. Bonds4

About trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate

trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate (PubChem CID 135055071) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate
PubChem CID135055071
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nametrans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate
SMILESC=C1CCC[C@@](O)(C(=O)OC)[C@@H]1CCc1ccccc1
InChIInChI=1S/C17H22O3/c1-13-7-6-12-17(19,16(18)20-2)15(13)11-10-14-8-4-3-5-9-14/h3-5,8-9,15,19H,1,6-7,10-12H2,2H3/t15-,17+/m1/s1
InChIKeyQNYZVLRABYVKBH-WBVHZDCISA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
CID 2750766
methyl 1-amino-2-(2-phenylethyl)cyclohexane-1-carboxylate
CID 67920649
benzyl-[[3-[2-[(5S)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]furan-2-yl]methyl]-dimethylazanium chloride
CID 52993897
benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride
CID 44661854
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403
dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate
CID 102473910
methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 40818757
methyl 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 3727721
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
methyl 2-[(2R,6R)-4-methylidene-6-(2-phenylethyl)oxan-2-yl]acetate
CID 102186278
methyl 1-[2,6-bis(phenylmethoxy)phenyl]cyclopropane-1-carboxylate
CID 146486756
methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44656472

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate (CID 135055071) is trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate is C=C1CCC[C@@](O)(C(=O)OC)[C@@H]1CCc1ccccc1.
What is the InChIKey of trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate?
The InChIKey is QNYZVLRABYVKBH-WBVHZDCISA-N. The full InChI is InChI=1S/C17H22O3/c1-13-7-6-12-17(19,16(18)20-2)15(13)11-10-14-8-4-3-5-9-14/h3-5,8-9,15,19H,1,6-7,10-12H2,2H3/t15-,17+/m1/s1.
What are the key properties of trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate?
trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-1-hydroxy-3-methylidene-2-(2-phenylethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 135055071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).