[(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate

C31H31NO6 — CID 71010716

IUPAC[(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(O)[C@@H](OC(=O)c2ccc(C)cc2)[C@](C)(C=CC#N)OCc2ccccc2)cc1
InChIInChI=1S/C31H31NO6/c1-22-10-14-25(15-11-22)29(34)36-21-27(33)28(38-30(35)26-16-12-23(2)13-17-26)31(3,18-7-19-32)37-20-24-8-5-4-6-9-24/h4-18,27-28,33H,20-21H2,1-3H3/t27?,28-,31+/m1/s1
InChIKeyAQNVXFSDCYJDQD-FZXMQELPSA-N
MW513.59 g/mol
LogP5.10
Rot. Bonds11

About [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate

[(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate (PubChem CID 71010716) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate
PubChem CID71010716
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name[(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(O)[C@@H](OC(=O)c2ccc(C)cc2)[C@](C)(C=CC#N)OCc2ccccc2)cc1
InChIInChI=1S/C31H31NO6/c1-22-10-14-25(15-11-22)29(34)36-21-27(33)28(38-30(35)26-16-12-23(2)13-17-26)31(3,18-7-19-32)37-20-24-8-5-4-6-9-24/h4-18,27-28,33H,20-21H2,1-3H3/t27?,28-,31+/m1/s1
InChIKeyAQNVXFSDCYJDQD-FZXMQELPSA-N
XLogP5.10
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate
CID 11260363
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
CID 123814463
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10941494
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate?
The IUPAC name of [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate (CID 71010716) is [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate.
What is the SMILES notation for [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate?
The canonical SMILES for [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(O)[C@@H](OC(=O)c2ccc(C)cc2)[C@](C)(C=CC#N)OCc2ccccc2)cc1.
What is the InChIKey of [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate?
The InChIKey is AQNVXFSDCYJDQD-FZXMQELPSA-N. The full InChI is InChI=1S/C31H31NO6/c1-22-10-14-25(15-11-22)29(34)36-21-27(33)28(38-30(35)26-16-12-23(2)13-17-26)31(3,18-7-19-32)37-20-24-8-5-4-6-9-24/h4-18,27-28,33H,20-21H2,1-3H3/t27?,28-,31+/m1/s1.
What are the key properties of [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate?
[(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate has a molecular weight of 513.59 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate is sourced from PubChem (CID 71010716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).