1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one

C14H19BrO9 — CID 67562059

IUPAC1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1OC(Br)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H19BrO9/c1-5(16)9(20)10-12(21,6(2)17)14(23,8(4)19)13(22,7(3)18)11(15)24-10/h9-11,20-23H,1-4H3/t9?,10-,11?,12-,13+,14+/m1/s1
InChIKeyVPQUKCWUGUDXRY-GCYFGFEUSA-N
MW411.20 g/mol
LogP-1.98
Rot. Bonds5

About 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one

1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one (PubChem CID 67562059) has the molecular formula C14H19BrO9 and a molecular weight of 411.20 g/mol. Its IUPAC name is 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one
PubChem CID67562059
Molecular FormulaC14H19BrO9
Molecular Weight411.20 g/mol
Exact Mass410.02
IUPAC Name1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1OC(Br)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H19BrO9/c1-5(16)9(20)10-12(21,6(2)17)14(23,8(4)19)13(22,7(3)18)11(15)24-10/h9-11,20-23H,1-4H3/t9?,10-,11?,12-,13+,14+/m1/s1
InChIKeyVPQUKCWUGUDXRY-GCYFGFEUSA-N
XLogP-1.98
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one (CID 67562059) is 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one is CC(=O)C(O)[C@H]1OC(Br)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The InChIKey is VPQUKCWUGUDXRY-GCYFGFEUSA-N. The full InChI is InChI=1S/C14H19BrO9/c1-5(16)9(20)10-12(21,6(2)17)14(23,8(4)19)13(22,7(3)18)11(15)24-10/h9-11,20-23H,1-4H3/t9?,10-,11?,12-,13+,14+/m1/s1.
What are the key properties of 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one has a molecular weight of 411.20 g/mol, XLogP of -1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-6-bromo-3,4,5-trihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 67562059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).