2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate

C35H40O12S — CID 23062098

IUPAC2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate
SMILESCC(=O)OCCC1(OCc2ccccc2)C(OC(C)=O)C(OC(C)=O)OC1(COCc1ccccc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H40O12S/c1-25-15-17-31(18-16-25)48(39,40)44-24-34(23-41-21-29-11-7-5-8-12-29)35(19-20-42-26(2)36,43-22-30-13-9-6-10-14-30)32(45-27(3)37)33(47-34)46-28(4)38/h5-18,32-33H,19-24H2,1-4H3
InChIKeyZELCAFMTOBSHMZ-UHFFFAOYSA-N
MW684.76 g/mol
LogP4.42
Rot. Bonds16

About 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate

2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate (PubChem CID 23062098) has the molecular formula C35H40O12S and a molecular weight of 684.76 g/mol. Its IUPAC name is 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate
PubChem CID23062098
Molecular FormulaC35H40O12S
Molecular Weight684.76 g/mol
Exact Mass684.22
IUPAC Name2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate
SMILESCC(=O)OCCC1(OCc2ccccc2)C(OC(C)=O)C(OC(C)=O)OC1(COCc1ccccc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H40O12S/c1-25-15-17-31(18-16-25)48(39,40)44-24-34(23-41-21-29-11-7-5-8-12-29)35(19-20-42-26(2)36,43-22-30-13-9-6-10-14-30)32(45-27(3)37)33(47-34)46-28(4)38/h5-18,32-33H,19-24H2,1-4H3
InChIKeyZELCAFMTOBSHMZ-UHFFFAOYSA-N
XLogP4.42
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.76
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate 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

[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683
[(2S,3S,5R)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-3-phenylmethoxy-3-[2-(phenylmethoxycarbonylaminooxy)ethyl]-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 102423150
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 23516185
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 86606724
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102401812
2-[2-[2-oxo-2-(phenylmethoxyamino)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 132558174
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 171122923
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10724583
[(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 11018076

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate?
The IUPAC name of 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate (CID 23062098) is 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate.
What is the SMILES notation for 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate?
The canonical SMILES for 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate is CC(=O)OCCC1(OCc2ccccc2)C(OC(C)=O)C(OC(C)=O)OC1(COCc1ccccc1)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate?
The InChIKey is ZELCAFMTOBSHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O12S/c1-25-15-17-31(18-16-25)48(39,40)44-24-34(23-41-21-29-11-7-5-8-12-29)35(19-20-42-26(2)36,43-22-30-13-9-6-10-14-30)32(45-27(3)37)33(47-34)46-28(4)38/h5-18,32-33H,19-24H2,1-4H3.
What are the key properties of 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate?
2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate has a molecular weight of 684.76 g/mol, XLogP of 4.42, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate is sourced from PubChem (CID 23062098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).