[(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate

C31H29O10P — CID 9499045

IUPAC[(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29O10P/c1-35-25-17-13-23(14-18-25)30(32)37-21-29(39-31(33)24-15-19-26(36-2)20-16-24)22-38-42(34,40-27-9-5-3-6-10-27)41-28-11-7-4-8-12-28/h3-20,29H,21-22H2,1-2H3/t29-/m0/s1
InChIKeyZJSIURNOZQLJMI-LJAQVGFWSA-N
MW592.54 g/mol
LogP6.37
Rot. Bonds14

About [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate

[(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate (PubChem CID 9499045) has the molecular formula C31H29O10P and a molecular weight of 592.54 g/mol. Its IUPAC name is [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
PubChem CID9499045
Molecular FormulaC31H29O10P
Molecular Weight592.54 g/mol
Exact Mass592.15
IUPAC Name[(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29O10P/c1-35-25-17-13-23(14-18-25)30(32)37-21-29(39-31(33)24-15-19-26(36-2)20-16-24)22-38-42(34,40-27-9-5-3-6-10-27)41-28-11-7-4-8-12-28/h3-20,29H,21-22H2,1-2H3/t29-/m0/s1
InChIKeyZJSIURNOZQLJMI-LJAQVGFWSA-N
XLogP6.37
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate with MolForge

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Related Compounds

[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
CID 165342805
anisole;methyl 4-methoxybenzoate
CID 158093995
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate
CID 71033951
carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
CID 123814463
[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate
CID 56996314

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate?
The IUPAC name of [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate (CID 9499045) is [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate.
What is the SMILES notation for [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate?
The canonical SMILES for [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate is COc1ccc(C(=O)OC[C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate?
The InChIKey is ZJSIURNOZQLJMI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29O10P/c1-35-25-17-13-23(14-18-25)30(32)37-21-29(39-31(33)24-15-19-26(36-2)20-16-24)22-38-42(34,40-27-9-5-3-6-10-27)41-28-11-7-4-8-12-28/h3-20,29H,21-22H2,1-2H3/t29-/m0/s1.
What are the key properties of [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate?
[(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate has a molecular weight of 592.54 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate is sourced from PubChem (CID 9499045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).