[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate

C19H26O11S2 — CID 87900993

IUPAC[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@](COS(C)(=O)=O)(CS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C19H26O11S2/c1-13(20)28-16-17(26-10-15-8-6-5-7-9-15)19(12-31(3,22)23,11-27-32(4,24)25)30-18(16)29-14(2)21/h5-9,16-18H,10-12H2,1-4H3/t16-,17+,18+,19+/m1/s1
InChIKeyNVQLBFGZVCMHLG-XWSJACJDSA-N
MW494.54 g/mol
LogP0.18
Rot. Bonds10

About [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate

[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 87900993) has the molecular formula C19H26O11S2 and a molecular weight of 494.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID87900993
Molecular FormulaC19H26O11S2
Molecular Weight494.54 g/mol
Exact Mass494.09
IUPAC Name[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@](COS(C)(=O)=O)(CS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C19H26O11S2/c1-13(20)28-16-17(26-10-15-8-6-5-7-9-15)19(12-31(3,22)23,11-27-32(4,24)25)30-18(16)29-14(2)21/h5-9,16-18H,10-12H2,1-4H3/t16-,17+,18+,19+/m1/s1
InChIKeyNVQLBFGZVCMHLG-XWSJACJDSA-N
XLogP0.18
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(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
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89395404
[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
[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89495456
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314
[(7R,8R)-6-acetyloxy-2-benzyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 102183819

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate (CID 87900993) is [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate is CC(=O)O[C@H]1O[C@@](COS(C)(=O)=O)(CS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is NVQLBFGZVCMHLG-XWSJACJDSA-N. The full InChI is InChI=1S/C19H26O11S2/c1-13(20)28-16-17(26-10-15-8-6-5-7-9-15)19(12-31(3,22)23,11-27-32(4,24)25)30-18(16)29-14(2)21/h5-9,16-18H,10-12H2,1-4H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate?
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 494.54 g/mol, XLogP of 0.18, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 87900993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).