(2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal

C14H19BrO10 — CID 57119703

IUPAC(2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal
SMILESCC(=O)[C@](O)(C(=O)C(O)C(O)CBr)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O
InChIInChI=1S/C14H19BrO10/c1-6(17)12(23,5-16)14(25,8(3)19)13(24,7(2)18)11(22)10(21)9(20)4-15/h5,9-10,20-21,23-25H,4H2,1-3H3/t9?,10?,12-,13+,14-/m1/s1
InChIKeyGIGAGXZRXDIBKQ-GLZKMDAQSA-N
MW427.20 g/mol
LogP-3.17
Rot. Bonds10

About (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal

(2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal (PubChem CID 57119703) has the molecular formula C14H19BrO10 and a molecular weight of 427.20 g/mol. Its IUPAC name is (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal.

Molecular Properties

Compound Name(2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal
PubChem CID57119703
Molecular FormulaC14H19BrO10
Molecular Weight427.20 g/mol
Exact Mass426.02
IUPAC Name(2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal
SMILESCC(=O)[C@](O)(C(=O)C(O)C(O)CBr)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O
InChIInChI=1S/C14H19BrO10/c1-6(17)12(23,5-16)14(25,8(3)19)13(24,7(2)18)11(22)10(21)9(20)4-15/h5,9-10,20-21,23-25H,4H2,1-3H3/t9?,10?,12-,13+,14-/m1/s1
InChIKeyGIGAGXZRXDIBKQ-GLZKMDAQSA-N
XLogP-3.17
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 5-3.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal
CID 54427876
(6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione
CID 54315218
[(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate
CID 123930665
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal
CID 154634441
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
methyl (2R,3R)-2,4-dibromo-3-hydroxybutanoate
CID 14168305
2-hydroxy-2-(hydroxymethyl)-3-oxobutanal
CID 22244884
4-bromo-3-hydroxybutan-2-one
CID 87260532
(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide
CID 175902701
(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione
CID 86631770
(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione
CID 175173616

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal?
The IUPAC name of (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal (CID 57119703) is (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal.
What is the SMILES notation for (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal?
The canonical SMILES for (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal is CC(=O)[C@](O)(C(=O)C(O)C(O)CBr)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O.
What is the InChIKey of (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal?
The InChIKey is GIGAGXZRXDIBKQ-GLZKMDAQSA-N. The full InChI is InChI=1S/C14H19BrO10/c1-6(17)12(23,5-16)14(25,8(3)19)13(24,7(2)18)11(22)10(21)9(20)4-15/h5,9-10,20-21,23-25H,4H2,1-3H3/t9?,10?,12-,13+,14-/m1/s1.
What are the key properties of (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal?
(2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal has a molecular weight of 427.20 g/mol, XLogP of -3.17, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal is sourced from PubChem (CID 57119703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).