[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate

C26H31O10P — CID 72656880

IUPAC[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
SMILESCCOP(=O)(CCC1OC(OC(C)=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)OCC
InChIInChI=1S/C26H31O10P/c1-4-31-37(30,32-5-2)17-16-21-22(35-24(28)19-12-8-6-9-13-19)23(26(34-21)33-18(3)27)36-25(29)20-14-10-7-11-15-20/h6-15,21-23,26H,4-5,16-17H2,1-3H3
InChIKeyRPASKWQIWIKELR-UHFFFAOYSA-N
MW534.50 g/mol
LogP4.38
Rot. Bonds12

About [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate

[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate (PubChem CID 72656880) has the molecular formula C26H31O10P and a molecular weight of 534.50 g/mol. Its IUPAC name is [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
PubChem CID72656880
Molecular FormulaC26H31O10P
Molecular Weight534.50 g/mol
Exact Mass534.17
IUPAC Name[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
SMILESCCOP(=O)(CCC1OC(OC(C)=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)OCC
InChIInChI=1S/C26H31O10P/c1-4-31-37(30,32-5-2)17-16-21-22(35-24(28)19-12-8-6-9-13-19)23(26(34-21)33-18(3)27)36-25(29)20-14-10-7-11-15-20/h6-15,21-23,26H,4-5,16-17H2,1-3H3
InChIKeyRPASKWQIWIKELR-UHFFFAOYSA-N
XLogP4.38
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate
CID 163702613
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate?
The IUPAC name of [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate (CID 72656880) is [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate is CCOP(=O)(CCC1OC(OC(C)=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)OCC.
What is the InChIKey of [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate?
The InChIKey is RPASKWQIWIKELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O10P/c1-4-31-37(30,32-5-2)17-16-21-22(35-24(28)19-12-8-6-9-13-19)23(26(34-21)33-18(3)27)36-25(29)20-14-10-7-11-15-20/h6-15,21-23,26H,4-5,16-17H2,1-3H3.
What are the key properties of [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate?
[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate has a molecular weight of 534.50 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 72656880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).