[2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate

C33H36O8S — CID 123901427

IUPAC[2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate
SMILESC=CCC1OC(CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)C(OC)C1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36O8S/c1-4-11-29-28(22-42(36,37)27-18-16-23(2)17-19-27)31(38-3)30(41-29)20-26(40-33(35)25-14-9-6-10-15-25)21-39-32(34)24-12-7-5-8-13-24/h4-10,12-19,26,28-31H,1,11,20-22H2,2-3H3
InChIKeyMFNWUFHZXVFGJU-UHFFFAOYSA-N
MW592.71 g/mol
LogP5.22
Rot. Bonds13

About [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate

[2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate (PubChem CID 123901427) has the molecular formula C33H36O8S and a molecular weight of 592.71 g/mol. Its IUPAC name is [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate
PubChem CID123901427
Molecular FormulaC33H36O8S
Molecular Weight592.71 g/mol
Exact Mass592.21
IUPAC Name[2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate
SMILESC=CCC1OC(CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)C(OC)C1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36O8S/c1-4-11-29-28(22-42(36,37)27-18-16-23(2)17-19-27)31(38-3)30(41-29)20-26(40-33(35)25-14-9-6-10-15-25)21-39-32(34)24-12-7-5-8-13-24/h4-10,12-19,26,28-31H,1,11,20-22H2,2-3H3
InChIKeyMFNWUFHZXVFGJU-UHFFFAOYSA-N
XLogP5.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] 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

Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
Methyl 3-{[(4-{[(4-methylphenyl)sulfonyl]methyl}benzoyl)oxy]methyl}benzoate
CID 1293861
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
(E)-1-(4-fluorophenyl)-7-(phenylsulfonyl)hept-5-en-3-yl benzoate
CID 163359661
(E)-1-((4,4-difluorocyclohexane-1-carbonyl)oxy)-8-(phenylsulfonyl)oct-6-en-4-yl benzoate
CID 163359673
(E)-1-cyclohexyl-5-((4-(trifluoromethyl)phenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359696
[(2S,3S)-2-benzoyloxy-3-fluoro-3-(4-methylsulfonylphenyl)propyl] benzoate
CID 168335359
[4-(Benzenesulfonyl)-3-methyl-1-phenyldecan-3-yl] benzoate
CID 101692196
[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
CID 101692197
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 11238760

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The IUPAC name of [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate (CID 123901427) is [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The canonical SMILES for [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate is C=CCC1OC(CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)C(OC)C1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The InChIKey is MFNWUFHZXVFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O8S/c1-4-11-29-28(22-42(36,37)27-18-16-23(2)17-19-27)31(38-3)30(41-29)20-26(40-33(35)25-14-9-6-10-15-25)21-39-32(34)24-12-7-5-8-13-24/h4-10,12-19,26,28-31H,1,11,20-22H2,2-3H3.
What are the key properties of [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
[2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate has a molecular weight of 592.71 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate is sourced from PubChem (CID 123901427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).