[(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate

C20H25BrO10S — CID 18603557

IUPAC[(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate
SMILESCC(=O)C(O)[C@H]1OC(Br)[C@H](OS(=O)(=O)Cc2ccc(C)cc2)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H25BrO10S/c1-10-5-7-14(8-6-10)9-32(28,29)31-17-18(21)30-16(15(25)11(2)22)19(26,12(3)23)20(17,27)13(4)24/h5-8,15-18,25-27H,9H2,1-4H3/t15?,16-,17+,18?,19-,20-/m1/s1
InChIKeyGMOLTLXMNFTGOM-MAGMXMNTSA-N
MW537.38 g/mol
LogP-0.08
Rot. Bonds8

About [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate

[(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate (PubChem CID 18603557) has the molecular formula C20H25BrO10S and a molecular weight of 537.38 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate
PubChem CID18603557
Molecular FormulaC20H25BrO10S
Molecular Weight537.38 g/mol
Exact Mass536.04
IUPAC Name[(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate
SMILESCC(=O)C(O)[C@H]1OC(Br)[C@H](OS(=O)(=O)Cc2ccc(C)cc2)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H25BrO10S/c1-10-5-7-14(8-6-10)9-32(28,29)31-17-18(21)30-16(15(25)11(2)22)19(26,12(3)23)20(17,27)13(4)24/h5-8,15-18,25-27H,9H2,1-4H3/t15?,16-,17+,18?,19-,20-/m1/s1
InChIKeyGMOLTLXMNFTGOM-MAGMXMNTSA-N
XLogP-0.08
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate?
The IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate (CID 18603557) is [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate is CC(=O)C(O)[C@H]1OC(Br)[C@H](OS(=O)(=O)Cc2ccc(C)cc2)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate?
The InChIKey is GMOLTLXMNFTGOM-MAGMXMNTSA-N. The full InChI is InChI=1S/C20H25BrO10S/c1-10-5-7-14(8-6-10)9-32(28,29)31-17-18(21)30-16(15(25)11(2)22)19(26,12(3)23)20(17,27)13(4)24/h5-8,15-18,25-27H,9H2,1-4H3/t15?,16-,17+,18?,19-,20-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate?
[(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate has a molecular weight of 537.38 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate is sourced from PubChem (CID 18603557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).