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

C19H23BrO8S — CID 45257778

IUPAC[(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C(C)=O)[C@@H](C(C)=O)[C@@H](Br)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23BrO8S/c1-10-5-7-14(8-6-10)29(24,25)26-9-15-18(27-13(4)23)16(11(2)21)17(12(3)22)19(20)28-15/h5-8,15-19H,9H2,1-4H3/t15-,16-,17-,18+,19+/m1/s1
InChIKeyLZPQHSGGLMTETI-QQXKLLMISA-N
MW491.36 g/mol
LogP2.16
Rot. Bonds7

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

[(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 45257778) has the molecular formula C19H23BrO8S and a molecular weight of 491.36 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
PubChem CID45257778
Molecular FormulaC19H23BrO8S
Molecular Weight491.36 g/mol
Exact Mass490.03
IUPAC Name[(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C(C)=O)[C@@H](C(C)=O)[C@@H](Br)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23BrO8S/c1-10-5-7-14(8-6-10)29(24,25)26-9-15-18(27-13(4)23)16(11(2)21)17(12(3)22)19(20)28-15/h5-8,15-19H,9H2,1-4H3/t15-,16-,17-,18+,19+/m1/s1
InChIKeyLZPQHSGGLMTETI-QQXKLLMISA-N
XLogP2.16
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 45257778) is [(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](C(C)=O)[C@@H](C(C)=O)[C@@H](Br)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The InChIKey is LZPQHSGGLMTETI-QQXKLLMISA-N. The full InChI is InChI=1S/C19H23BrO8S/c1-10-5-7-14(8-6-10)29(24,25)26-9-15-18(27-13(4)23)16(11(2)21)17(12(3)22)19(20)28-15/h5-8,15-19H,9H2,1-4H3/t15-,16-,17-,18+,19+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
[(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 491.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4,5-diacetyl-6-bromo-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 45257778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).