(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide

C14H19BrO9 — CID 141311165

IUPAC(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide
SMILESCC(=O)[C@](O)(C(=O)Br)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](C)(O)C(C)=O
InChIInChI=1S/C14H19BrO9/c1-6(16)11(5,21)13(23,8(3)18)14(24,9(4)19)12(22,7(2)17)10(15)20/h21-24H,1-5H3/t11-,12+,13+,14+/m1/s1
InChIKeyMZBNPUSNKIECNT-RFGFWPKPSA-N
MW411.20 g/mol
LogP-1.79
Rot. Bonds8

About (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide

(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide (PubChem CID 141311165) has the molecular formula C14H19BrO9 and a molecular weight of 411.20 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide
PubChem CID141311165
Molecular FormulaC14H19BrO9
Molecular Weight411.20 g/mol
Exact Mass410.02
IUPAC Name(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide
SMILESCC(=O)[C@](O)(C(=O)Br)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](C)(O)C(C)=O
InChIInChI=1S/C14H19BrO9/c1-6(16)11(5,21)13(23,8(3)18)14(24,9(4)19)12(22,7(2)17)10(15)20/h21-24H,1-5H3/t11-,12+,13+,14+/m1/s1
InChIKeyMZBNPUSNKIECNT-RFGFWPKPSA-N
XLogP-1.79
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide?
The IUPAC name of (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide (CID 141311165) is (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide.
What is the SMILES notation for (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide?
The canonical SMILES for (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide is CC(=O)[C@](O)(C(=O)Br)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](C)(O)C(C)=O.
What is the InChIKey of (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide?
The InChIKey is MZBNPUSNKIECNT-RFGFWPKPSA-N. The full InChI is InChI=1S/C14H19BrO9/c1-6(16)11(5,21)13(23,8(3)18)14(24,9(4)19)12(22,7(2)17)10(15)20/h21-24H,1-5H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide?
(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide has a molecular weight of 411.20 g/mol, XLogP of -1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide is sourced from PubChem (CID 141311165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).