[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate

C29H30O7 — CID 11260363

IUPAC[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](O)[C@](C)(C=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H30O7/c1-20-9-13-23(14-10-20)27(32)34-18-25(36-28(33)24-15-11-21(2)12-16-24)26(31)29(3,19-30)35-17-22-7-5-4-6-8-22/h4-16,19,25-26,31H,17-18H2,1-3H3/t25-,26-,29+/m1/s1
InChIKeyKLXBVCRRRMVQEK-GEBXHLAXSA-N
MW490.55 g/mol
LogP4.22
Rot. Bonds11

About [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate

[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate (PubChem CID 11260363) has the molecular formula C29H30O7 and a molecular weight of 490.55 g/mol. Its IUPAC name is [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate
PubChem CID11260363
Molecular FormulaC29H30O7
Molecular Weight490.55 g/mol
Exact Mass490.20
IUPAC Name[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](O)[C@](C)(C=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H30O7/c1-20-9-13-23(14-10-20)27(32)34-18-25(36-28(33)24-15-11-21(2)12-16-24)26(31)29(3,19-30)35-17-22-7-5-4-6-8-22/h4-16,19,25-26,31H,17-18H2,1-3H3/t25-,26-,29+/m1/s1
InChIKeyKLXBVCRRRMVQEK-GEBXHLAXSA-N
XLogP4.22
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate with MolForge

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Related Compounds

[(3R,4S)-6-cyano-2-hydroxy-4-methyl-3-(4-methylbenzoyl)oxy-4-phenylmethoxyhex-5-enyl] 4-methylbenzoate
CID 71010716
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
CID 131883942
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate
CID 58332179
[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
CID 54433659
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate?
The IUPAC name of [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate (CID 11260363) is [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate is Cc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](O)[C@](C)(C=O)OCc2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate?
The InChIKey is KLXBVCRRRMVQEK-GEBXHLAXSA-N. The full InChI is InChI=1S/C29H30O7/c1-20-9-13-23(14-10-20)27(32)34-18-25(36-28(33)24-15-11-21(2)12-16-24)26(31)29(3,19-30)35-17-22-7-5-4-6-8-22/h4-16,19,25-26,31H,17-18H2,1-3H3/t25-,26-,29+/m1/s1.
What are the key properties of [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate?
[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate has a molecular weight of 490.55 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate is sourced from PubChem (CID 11260363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).