[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate

C25H32O3 — CID 54283260

IUPAC[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H32O3/c1-2-3-5-17-25(26)28-24-16-9-8-15-23(24)21-13-10-14-22(18-21)27-19-20-11-6-4-7-12-20/h4,6-7,10-14,18,23-24H,2-3,5,8-9,15-17,19H2,1H3/t23-,24+/m0/s1
InChIKeyRSHIGLSIWMWXAB-BJKOFHAPSA-N
MW380.53 g/mol
LogP6.42
Rot. Bonds9

About [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate

[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate (PubChem CID 54283260) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate.

Molecular Properties

Compound Name[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
PubChem CID54283260
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H32O3/c1-2-3-5-17-25(26)28-24-16-9-8-15-23(24)21-13-10-14-22(18-21)27-19-20-11-6-4-7-12-20/h4,6-7,10-14,18,23-24H,2-3,5,8-9,15-17,19H2,1H3/t23-,24+/m0/s1
InChIKeyRSHIGLSIWMWXAB-BJKOFHAPSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020
[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate
CID 57021380
[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 57056184
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[2-(4-phenylmethoxyphenyl)cyclopropyl] butanoate
CID 174231833
[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate
CID 57005677
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate?
The IUPAC name of [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate (CID 54283260) is [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate.
What is the SMILES notation for [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate?
The canonical SMILES for [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate is CCCCCC(=O)O[C@@H]1CCCC[C@H]1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate?
The InChIKey is RSHIGLSIWMWXAB-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H32O3/c1-2-3-5-17-25(26)28-24-16-9-8-15-23(24)21-13-10-14-22(18-21)27-19-20-11-6-4-7-12-20/h4,6-7,10-14,18,23-24H,2-3,5,8-9,15-17,19H2,1H3/t23-,24+/m0/s1.
What are the key properties of [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate?
[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate has a molecular weight of 380.53 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate is sourced from PubChem (CID 54283260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).