[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate

C21H26O12S — CID 87350572

IUPAC[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)C(O)S(=O)(=O)c1ccc(C)cc1)[C@H](C=O)OC(C)=O
InChIInChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(28,29)21(27)20(33-15(5)26)19(32-14(4)25)18(31-13(3)24)17(10-22)30-12(2)23/h6-10,17-21,27H,1-5H3/t17-,18+,19-,20-,21?/m0/s1
InChIKeyOAAAWCXDPMPYLW-MLVLIFOTSA-N
MW502.49 g/mol
LogP0.01
Rot. Bonds11

About [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate

[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate (PubChem CID 87350572) has the molecular formula C21H26O12S and a molecular weight of 502.49 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate
PubChem CID87350572
Molecular FormulaC21H26O12S
Molecular Weight502.49 g/mol
Exact Mass502.11
IUPAC Name[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)C(O)S(=O)(=O)c1ccc(C)cc1)[C@H](C=O)OC(C)=O
InChIInChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(28,29)21(27)20(33-15(5)26)19(32-14(4)25)18(31-13(3)24)17(10-22)30-12(2)23/h6-10,17-21,27H,1-5H3/t17-,18+,19-,20-,21?/m0/s1
InChIKeyOAAAWCXDPMPYLW-MLVLIFOTSA-N
XLogP0.01
TPSA176.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate (CID 87350572) is [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate is CC(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)C(O)S(=O)(=O)c1ccc(C)cc1)[C@H](C=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate?
The InChIKey is OAAAWCXDPMPYLW-MLVLIFOTSA-N. The full InChI is InChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(28,29)21(27)20(33-15(5)26)19(32-14(4)25)18(31-13(3)24)17(10-22)30-12(2)23/h6-10,17-21,27H,1-5H3/t17-,18+,19-,20-,21?/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate?
[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate has a molecular weight of 502.49 g/mol, XLogP of 0.01, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate is sourced from PubChem (CID 87350572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).