[(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate

C24H30O13S — CID 11410367

IUPAC[(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@]1([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30O13S/c1-13-7-9-19(10-8-13)38(30,31)24(23(37-24)21(35-17(5)28)12-33-15(3)26)22(36-18(6)29)20(34-16(4)27)11-32-14(2)25/h7-10,20-23H,11-12H2,1-6H3/t20-,21+,22-,23+,24+/m1/s1
InChIKeyGKCDBYWONLCGMR-KNOCVWDGSA-N
MW558.56 g/mol
LogP0.79
Rot. Bonds12

About [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate

[(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate (PubChem CID 11410367) has the molecular formula C24H30O13S and a molecular weight of 558.56 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate
PubChem CID11410367
Molecular FormulaC24H30O13S
Molecular Weight558.56 g/mol
Exact Mass558.14
IUPAC Name[(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@]1([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30O13S/c1-13-7-9-19(10-8-13)38(30,31)24(23(37-24)21(35-17(5)28)12-33-15(3)26)22(36-18(6)29)20(34-16(4)27)11-32-14(2)25/h7-10,20-23H,11-12H2,1-6H3/t20-,21+,22-,23+,24+/m1/s1
InChIKeyGKCDBYWONLCGMR-KNOCVWDGSA-N
XLogP0.79
TPSA178.17 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate (CID 11410367) is [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@]1([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate?
The InChIKey is GKCDBYWONLCGMR-KNOCVWDGSA-N. The full InChI is InChI=1S/C24H30O13S/c1-13-7-9-19(10-8-13)38(30,31)24(23(37-24)21(35-17(5)28)12-33-15(3)26)22(36-18(6)29)20(34-16(4)27)11-32-14(2)25/h7-10,20-23H,11-12H2,1-6H3/t20-,21+,22-,23+,24+/m1/s1.
What are the key properties of [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate?
[(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate has a molecular weight of 558.56 g/mol, XLogP of 0.79, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-[(2S,3R)-3-(4-methylphenyl)sulfonyl-3-[(1R,2R)-1,2,3-triacetyloxypropyl]oxiran-2-yl]ethyl] acetate is sourced from PubChem (CID 11410367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).