[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

C24H28O11S2 — CID 11082242

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28O11S2/c1-15-5-9-19(10-6-15)36(27,28)31-13-21-23(33-17(3)25)24(34-18(4)26)22(35-21)14-32-37(29,30)20-11-7-16(2)8-12-20/h5-12,21-24H,13-14H2,1-4H3/t21-,22-,23-,24-/m1/s1
InChIKeyJMLOGXBWIKNCOJ-MOUTVQLLSA-N
MW556.61 g/mol
LogP2.05
Rot. Bonds10

About [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (PubChem CID 11082242) has the molecular formula C24H28O11S2 and a molecular weight of 556.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
PubChem CID11082242
Molecular FormulaC24H28O11S2
Molecular Weight556.61 g/mol
Exact Mass556.11
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28O11S2/c1-15-5-9-19(10-6-15)36(27,28)31-13-21-23(33-17(3)25)24(34-18(4)26)22(35-21)14-32-37(29,30)20-11-7-16(2)8-12-20/h5-12,21-24H,13-14H2,1-4H3/t21-,22-,23-,24-/m1/s1
InChIKeyJMLOGXBWIKNCOJ-MOUTVQLLSA-N
XLogP2.05
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 52.05
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

[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
[(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45257778
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102010609
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 118692377
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (CID 11082242) is [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The InChIKey is JMLOGXBWIKNCOJ-MOUTVQLLSA-N. The full InChI is InChI=1S/C24H28O11S2/c1-15-5-9-19(10-6-15)36(27,28)31-13-21-23(33-17(3)25)24(34-18(4)26)22(35-21)14-32-37(29,30)20-11-7-16(2)8-12-20/h5-12,21-24H,13-14H2,1-4H3/t21-,22-,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate has a molecular weight of 556.61 g/mol, XLogP of 2.05, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 11082242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).