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

C31H34O10S — CID 58635815

IUPAC[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@](COCc2ccccc2)(COS(=O)(=O)c2ccc(C)cc2)C(OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C31H34O10S/c1-22-14-16-27(17-15-22)42(34,35)38-21-31(20-36-18-25-10-6-4-7-11-25)29(37-19-26-12-8-5-9-13-26)28(39-23(2)32)30(41-31)40-24(3)33/h4-17,28-30H,18-21H2,1-3H3/t28-,29?,30+,31-/m0/s1
InChIKeySARJCTLCJVZESL-PRSMUBBPSA-N
MW598.67 g/mol
LogP4.09
Rot. Bonds13

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

[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 58635815) has the molecular formula C31H34O10S and a molecular weight of 598.67 g/mol. Its IUPAC name is [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID58635815
Molecular FormulaC31H34O10S
Molecular Weight598.67 g/mol
Exact Mass598.19
IUPAC Name[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@](COCc2ccccc2)(COS(=O)(=O)c2ccc(C)cc2)C(OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C31H34O10S/c1-22-14-16-27(17-15-22)42(34,35)38-21-31(20-36-18-25-10-6-4-7-11-25)29(37-19-26-12-8-5-9-13-26)28(39-23(2)32)30(41-31)40-24(3)33/h4-17,28-30H,18-21H2,1-3H3/t28-,29?,30+,31-/m0/s1
InChIKeySARJCTLCJVZESL-PRSMUBBPSA-N
XLogP4.09
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 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

[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 23516185
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate
CID 23062098
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314
[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
CID 14052139
[5-acetyloxy-6a-(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
CID 139879922
[(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
[(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 86606724

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 58635815) is [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1O[C@@](COCc2ccccc2)(COS(=O)(=O)c2ccc(C)cc2)C(OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is SARJCTLCJVZESL-PRSMUBBPSA-N. The full InChI is InChI=1S/C31H34O10S/c1-22-14-16-27(17-15-22)42(34,35)38-21-31(20-36-18-25-10-6-4-7-11-25)29(37-19-26-12-8-5-9-13-26)28(39-23(2)32)30(41-31)40-24(3)33/h4-17,28-30H,18-21H2,1-3H3/t28-,29?,30+,31-/m0/s1.
What are the key properties of [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 598.67 g/mol, XLogP of 4.09, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 58635815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).