(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate

C7H11BrO5 — CID 174455651

IUPAC(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
SMILESCC(=O)OC(C=O)C(Br)C(O)CO
InChIInChI=1S/C7H11BrO5/c1-4(11)13-6(3-10)7(8)5(12)2-9/h3,5-7,9,12H,2H2,1H3
InChIKeyQMXCVMNTCFYGDA-UHFFFAOYSA-N
MW255.06 g/mol
LogP-0.77
Rot. Bonds5

About (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate

(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate (PubChem CID 174455651) has the molecular formula C7H11BrO5 and a molecular weight of 255.06 g/mol. Its IUPAC name is (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate.

Molecular Properties

Compound Name(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
PubChem CID174455651
Molecular FormulaC7H11BrO5
Molecular Weight255.06 g/mol
Exact Mass253.98
IUPAC Name(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
SMILESCC(=O)OC(C=O)C(Br)C(O)CO
InChIInChI=1S/C7H11BrO5/c1-4(11)13-6(3-10)7(8)5(12)2-9/h3,5-7,9,12H,2H2,1H3
InChIKeyQMXCVMNTCFYGDA-UHFFFAOYSA-N
XLogP-0.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.06
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate?
The IUPAC name of (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate (CID 174455651) is (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate.
What is the SMILES notation for (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate?
The canonical SMILES for (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate is CC(=O)OC(C=O)C(Br)C(O)CO.
What is the InChIKey of (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate?
The InChIKey is QMXCVMNTCFYGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO5/c1-4(11)13-6(3-10)7(8)5(12)2-9/h3,5-7,9,12H,2H2,1H3.
What are the key properties of (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate?
(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate has a molecular weight of 255.06 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate is sourced from PubChem (CID 174455651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).