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

C25H30O10S — CID 58879645

IUPAC[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](COCc2ccccc2)(COS(C)(=O)=O)C(OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C25H30O10S/c1-18(26)33-22-23(31-15-21-12-8-5-9-13-21)25(17-32-36(3,28)29,35-24(22)34-19(2)27)16-30-14-20-10-6-4-7-11-20/h4-13,22-24H,14-17H2,1-3H3/t22-,23?,24?,25-/m0/s1
InChIKeyDZNOYTCPAYPNAK-AATYUJHQSA-N
MW522.57 g/mol
LogP2.35
Rot. Bonds12

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

[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 58879645) has the molecular formula C25H30O10S and a molecular weight of 522.57 g/mol. Its IUPAC name is [(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID58879645
Molecular FormulaC25H30O10S
Molecular Weight522.57 g/mol
Exact Mass522.16
IUPAC Name[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](COCc2ccccc2)(COS(C)(=O)=O)C(OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C25H30O10S/c1-18(26)33-22-23(31-15-21-12-8-5-9-13-21)25(17-32-36(3,28)29,35-24(22)34-19(2)27)16-30-14-20-10-6-4-7-11-20/h4-13,22-24H,14-17H2,1-3H3/t22-,23?,24?,25-/m0/s1
InChIKeyDZNOYTCPAYPNAK-AATYUJHQSA-N
XLogP2.35
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 52.35
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

[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683
[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89395404
[(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,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 23516185
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 135235571
[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89495456

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 58879645) is [(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)OC1O[C@@](COCc2ccccc2)(COS(C)(=O)=O)C(OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is DZNOYTCPAYPNAK-AATYUJHQSA-N. The full InChI is InChI=1S/C25H30O10S/c1-18(26)33-22-23(31-15-21-12-8-5-9-13-21)25(17-32-36(3,28)29,35-24(22)34-19(2)27)16-30-14-20-10-6-4-7-11-20/h4-13,22-24H,14-17H2,1-3H3/t22-,23?,24?,25-/m0/s1.
What are the key properties of [(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 522.57 g/mol, XLogP of 2.35, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 58879645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).