methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate

C15H20O3 — CID 98169124

IUPACmethyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](C)(c2ccccc2)C[C@@H]1O
InChIInChI=1S/C15H20O3/c1-15(11-6-4-3-5-7-11)9-8-12(13(16)10-15)14(17)18-2/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyVDEOOOAGQZSXHA-IPYPFGDCSA-N
MW248.32 g/mol
LogP2.28
Rot. Bonds2

About methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate

methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate (PubChem CID 98169124) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
PubChem CID98169124
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](C)(c2ccccc2)C[C@@H]1O
InChIInChI=1S/C15H20O3/c1-15(11-6-4-3-5-7-11)9-8-12(13(16)10-15)14(17)18-2/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyVDEOOOAGQZSXHA-IPYPFGDCSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 46949150
methyl 5-methyl-2-oxo-5-phenylcyclohexane-1-carboxylate
CID 15701403
(2R)-3-methyl-2-[[(1R,3S)-3-methyl-3-phenylcyclopentyl]amino]butanoic acid
CID 129470140
methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate
CID 11221113
cis-(1R,3R)-3-methyl-3-phenylcyclopentan-1-amine;hydrochloride
CID 173470709
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 77263105
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 118630371
dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 15761619
methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 137392124

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate (CID 98169124) is methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@](C)(c2ccccc2)C[C@@H]1O.
What is the InChIKey of methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate?
The InChIKey is VDEOOOAGQZSXHA-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(11-6-4-3-5-7-11)9-8-12(13(16)10-15)14(17)18-2/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13+,15+/m1/s1.
What are the key properties of methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate?
methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 98169124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).