[(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate

C17H20O8S — CID 11280564

IUPAC[(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20O8S/c1-11-4-6-14(7-5-11)26(20,21)23-10-16-17(25-13(3)19)15(8-9-22-16)24-12(2)18/h4-9,15-17H,10H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyVETIIZMFDVJGDC-ZACQAIPSSA-N
MW384.41 g/mol
LogP1.48
Rot. Bonds6

About [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate

[(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 11280564) has the molecular formula C17H20O8S and a molecular weight of 384.41 g/mol. Its IUPAC name is [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID11280564
Molecular FormulaC17H20O8S
Molecular Weight384.41 g/mol
Exact Mass384.09
IUPAC Name[(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20O8S/c1-11-4-6-14(7-5-11)26(20,21)23-10-16-17(25-13(3)19)15(8-9-22-16)24-12(2)18/h4-9,15-17H,10H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyVETIIZMFDVJGDC-ZACQAIPSSA-N
XLogP1.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate (CID 11280564) is [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is VETIIZMFDVJGDC-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H20O8S/c1-11-4-6-14(7-5-11)26(20,21)23-10-16-17(25-13(3)19)15(8-9-22-16)24-12(2)18/h4-9,15-17H,10H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
[(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 384.41 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-acetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 11280564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).