(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide

C13H19BrO9 — CID 175902701

IUPAC(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide
SMILESCC(=O)[C@](O)(C(=O)Br)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](C)(O)CO
InChIInChI=1S/C13H19BrO9/c1-6(16)11(21,9(14)19)13(23,8(3)18)12(22,7(2)17)10(4,20)5-15/h15,20-23H,5H2,1-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyDTLRLJAPGUHSGK-YVECIDJPSA-N
MW399.19 g/mol
LogP-2.39
Rot. Bonds8

About (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide

(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide (PubChem CID 175902701) has the molecular formula C13H19BrO9 and a molecular weight of 399.19 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide
PubChem CID175902701
Molecular FormulaC13H19BrO9
Molecular Weight399.19 g/mol
Exact Mass398.02
IUPAC Name(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide
SMILESCC(=O)[C@](O)(C(=O)Br)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](C)(O)CO
InChIInChI=1S/C13H19BrO9/c1-6(16)11(21,9(14)19)13(23,8(3)18)12(22,7(2)17)10(4,20)5-15/h15,20-23H,5H2,1-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyDTLRLJAPGUHSGK-YVECIDJPSA-N
XLogP-2.39
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 5-2.39
H-Bond Donors ≤ 55
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,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide?
The IUPAC name of (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide (CID 175902701) is (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide.
What is the SMILES notation for (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide?
The canonical SMILES for (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide is CC(=O)[C@](O)(C(=O)Br)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](C)(O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide?
The InChIKey is DTLRLJAPGUHSGK-YVECIDJPSA-N. The full InChI is InChI=1S/C13H19BrO9/c1-6(16)11(21,9(14)19)13(23,8(3)18)12(22,7(2)17)10(4,20)5-15/h15,20-23H,5H2,1-4H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide?
(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide has a molecular weight of 399.19 g/mol, XLogP of -2.39, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide is sourced from PubChem (CID 175902701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).