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

C32H36O10S — CID 102572683

IUPAC[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@](CCOS(=O)(=O)c2ccc(C)cc2)(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C32H36O10S/c1-23-14-16-28(17-15-23)43(35,36)39-19-18-32(22-37-20-26-10-6-4-7-11-26)30(38-21-27-12-8-5-9-13-27)29(40-24(2)33)31(42-32)41-25(3)34/h4-17,29-31H,18-22H2,1-3H3/t29-,30+,31?,32-/m1/s1
InChIKeyQDYKNEJLTHEUOI-NJRPBVBHSA-N
MW612.70 g/mol
LogP4.48
Rot. Bonds14

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

[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 102572683) has the molecular formula C32H36O10S and a molecular weight of 612.70 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID102572683
Molecular FormulaC32H36O10S
Molecular Weight612.70 g/mol
Exact Mass612.20
IUPAC Name[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@](CCOS(=O)(=O)c2ccc(C)cc2)(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C32H36O10S/c1-23-14-16-28(17-15-23)43(35,36)39-19-18-32(22-37-20-26-10-6-4-7-11-26)30(38-21-27-12-8-5-9-13-27)29(40-24(2)33)31(42-32)41-25(3)34/h4-17,29-31H,18-22H2,1-3H3/t29-,30+,31?,32-/m1/s1
InChIKeyQDYKNEJLTHEUOI-NJRPBVBHSA-N
XLogP4.48
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 23516185
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate
CID 23062098
[(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
CID 123841413
CID 123841413

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 102572683) is [(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)OC1O[C@](CCOS(=O)(=O)c2ccc(C)cc2)(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is QDYKNEJLTHEUOI-NJRPBVBHSA-N. The full InChI is InChI=1S/C32H36O10S/c1-23-14-16-28(17-15-23)43(35,36)39-19-18-32(22-37-20-26-10-6-4-7-11-26)30(38-21-27-12-8-5-9-13-27)29(40-24(2)33)31(42-32)41-25(3)34/h4-17,29-31H,18-22H2,1-3H3/t29-,30+,31?,32-/m1/s1.
What are the key properties of [(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 612.70 g/mol, XLogP of 4.48, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 102572683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).