[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

C21H26O12S — CID 14214839

IUPAC[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(26,27)28-10-17-18(29-12(2)22)19(30-13(3)23)20(31-14(4)24)21(33-17)32-15(5)25/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyIWKNNNHECVVJTH-YMQHIKHWSA-N
MW502.49 g/mol
LogP0.78
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 14214839) has the molecular formula C21H26O12S and a molecular weight of 502.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
PubChem CID14214839
Molecular FormulaC21H26O12S
Molecular Weight502.49 g/mol
Exact Mass502.11
IUPAC Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(26,27)28-10-17-18(29-12(2)22)19(30-13(3)23)20(31-14(4)24)21(33-17)32-15(5)25/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyIWKNNNHECVVJTH-YMQHIKHWSA-N
XLogP0.78
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 14214839) is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The InChIKey is IWKNNNHECVVJTH-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(26,27)28-10-17-18(29-12(2)22)19(30-13(3)23)20(31-14(4)24)21(33-17)32-15(5)25/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 502.49 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 14214839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).