methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate

C20H28O4 — CID 10936497

IUPACmethyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@](C)([C@@H](O)CCCOCc2ccccc2)CC1
InChIInChI=1S/C20H28O4/c1-20(12-10-17(11-13-20)19(22)23-2)18(21)9-6-14-24-15-16-7-4-3-5-8-16/h3-5,7-8,10,12,17-18,21H,6,9,11,13-15H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyBTSWOEGEDGIXHQ-CMKODMSKSA-N
MW332.44 g/mol
LogP3.49
Rot. Bonds8

About methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate

methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate (PubChem CID 10936497) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate
PubChem CID10936497
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@](C)([C@@H](O)CCCOCc2ccccc2)CC1
InChIInChI=1S/C20H28O4/c1-20(12-10-17(11-13-20)19(22)23-2)18(21)9-6-14-24-15-16-7-4-3-5-8-16/h3-5,7-8,10,12,17-18,21H,6,9,11,13-15H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyBTSWOEGEDGIXHQ-CMKODMSKSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate
CID 11426684
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
methyl 2-cyano-5-phenylmethoxypentanoate
CID 102226859
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 162401197
methyl (1S,4R)-4-phenylmethoxycyclopent-2-ene-1-carboxylate
CID 155424697
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate (CID 10936497) is methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate is COC(=O)[C@H]1C=C[C@@](C)([C@@H](O)CCCOCc2ccccc2)CC1.
What is the InChIKey of methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate?
The InChIKey is BTSWOEGEDGIXHQ-CMKODMSKSA-N. The full InChI is InChI=1S/C20H28O4/c1-20(12-10-17(11-13-20)19(22)23-2)18(21)9-6-14-24-15-16-7-4-3-5-8-16/h3-5,7-8,10,12,17-18,21H,6,9,11,13-15H2,1-2H3/t17-,18-,20+/m0/s1.
What are the key properties of methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate?
methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-4-[(1S)-1-hydroxy-4-phenylmethoxybutyl]-4-methylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 10936497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).