methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate

C23H28O3 — CID 10641738

IUPACmethyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@H](c2ccc(OC)cc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H28O3/c1-23(22(24)26-3)15-7-10-20(18-11-13-19(25-2)14-12-18)21(23)16-17-8-5-4-6-9-17/h4-6,8-9,11-14,20-21H,7,10,15-16H2,1-3H3/t20-,21-,23+/m1/s1
InChIKeyIXAPDMKIJNBYTL-XPNTWCBSSA-N
MW352.47 g/mol
LogP5.00
Rot. Bonds5

About methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate

methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate (PubChem CID 10641738) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate
PubChem CID10641738
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Namemethyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@H](c2ccc(OC)cc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H28O3/c1-23(22(24)26-3)15-7-10-20(18-11-13-19(25-2)14-12-18)21(23)16-17-8-5-4-6-9-17/h4-6,8-9,11-14,20-21H,7,10,15-16H2,1-3H3/t20-,21-,23+/m1/s1
InChIKeyIXAPDMKIJNBYTL-XPNTWCBSSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

(E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium
CID 10498880
[2-[(4-methoxyphenyl)methyl]-3,3-dimethylcyclohexyl]methanol
CID 10956370
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
4-benzyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 121318821
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563
methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135068541
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate
CID 139187578
trans-(1R,2R)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824020
(3-methoxyphenyl)methyl 2-amino-1-methylcyclopentane-1-carboxylate
CID 82762798
trans-(1S,2S)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824019

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate (CID 10641738) is methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@H](c2ccc(OC)cc2)[C@H]1Cc1ccccc1.
What is the InChIKey of methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate?
The InChIKey is IXAPDMKIJNBYTL-XPNTWCBSSA-N. The full InChI is InChI=1S/C23H28O3/c1-23(22(24)26-3)15-7-10-20(18-11-13-19(25-2)14-12-18)21(23)16-17-8-5-4-6-9-17/h4-6,8-9,11-14,20-21H,7,10,15-16H2,1-3H3/t20-,21-,23+/m1/s1.
What are the key properties of methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate?
methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate has a molecular weight of 352.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 10641738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).