(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione

C7H11BrO6 — CID 141458854

IUPAC(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
SMILESO=C(CBr)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H11BrO6/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h4,6-7,9,11,13-14H,1-2H2/t4-,6-,7-/m1/s1
InChIKeyMJJVLMPJDUFUPG-QPPQHZFASA-N
MW271.06 g/mol
LogP-2.41
Rot. Bonds6

About (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione

(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione (PubChem CID 141458854) has the molecular formula C7H11BrO6 and a molecular weight of 271.06 g/mol. Its IUPAC name is (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione.

Molecular Properties

Compound Name(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
PubChem CID141458854
Molecular FormulaC7H11BrO6
Molecular Weight271.06 g/mol
Exact Mass269.97
IUPAC Name(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
SMILESO=C(CBr)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H11BrO6/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h4,6-7,9,11,13-14H,1-2H2/t4-,6-,7-/m1/s1
InChIKeyMJJVLMPJDUFUPG-QPPQHZFASA-N
XLogP-2.41
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.06
LogP ≤ 5-2.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4R,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
CID 156695097
3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
CID 131879322
CID 131879322
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 174506836
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 5460056
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 90794212
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 23666384
calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate
CID 78759326
2,3,4,5-tetrahydroxypentanoic acid
CID 10264

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione?
The IUPAC name of (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione (CID 141458854) is (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione.
What is the SMILES notation for (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione?
The canonical SMILES for (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione is O=C(CBr)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione?
The InChIKey is MJJVLMPJDUFUPG-QPPQHZFASA-N. The full InChI is InChI=1S/C7H11BrO6/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h4,6-7,9,11,13-14H,1-2H2/t4-,6-,7-/m1/s1.
What are the key properties of (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione?
(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione has a molecular weight of 271.06 g/mol, XLogP of -2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione is sourced from PubChem (CID 141458854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).