(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one

C11H21BrO6 — CID 174304395

IUPAC(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
SMILESCCCCCC(=O)[C@@](O)(Br)C(O)C(O)C(O)CO
InChIInChI=1S/C11H21BrO6/c1-2-3-4-5-8(15)11(12,18)10(17)9(16)7(14)6-13/h7,9-10,13-14,16-18H,2-6H2,1H3/t7?,9?,10?,11-/m0/s1
InChIKeyIDNMSFRRFGLONH-SICYWWDZSA-N
MW329.19 g/mol
LogP-0.71
Rot. Bonds9

About (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one

(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one (PubChem CID 174304395) has the molecular formula C11H21BrO6 and a molecular weight of 329.19 g/mol. Its IUPAC name is (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one.

Molecular Properties

Compound Name(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
PubChem CID174304395
Molecular FormulaC11H21BrO6
Molecular Weight329.19 g/mol
Exact Mass328.05
IUPAC Name(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
SMILESCCCCCC(=O)[C@@](O)(Br)C(O)C(O)C(O)CO
InChIInChI=1S/C11H21BrO6/c1-2-3-4-5-8(15)11(12,18)10(17)9(16)7(14)6-13/h7,9-10,13-14,16-18H,2-6H2,1H3/t7?,9?,10?,11-/m0/s1
InChIKeyIDNMSFRRFGLONH-SICYWWDZSA-N
XLogP-0.71
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
bis(dodecanoic acid);(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosanamide
CID 158980177
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517

Frequently Asked Questions

What is the IUPAC name of (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one?
The IUPAC name of (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one (CID 174304395) is (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one.
What is the SMILES notation for (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one?
The canonical SMILES for (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one is CCCCCC(=O)[C@@](O)(Br)C(O)C(O)C(O)CO.
What is the InChIKey of (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one?
The InChIKey is IDNMSFRRFGLONH-SICYWWDZSA-N. The full InChI is InChI=1S/C11H21BrO6/c1-2-3-4-5-8(15)11(12,18)10(17)9(16)7(14)6-13/h7,9-10,13-14,16-18H,2-6H2,1H3/t7?,9?,10?,11-/m0/s1.
What are the key properties of (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one?
(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one has a molecular weight of 329.19 g/mol, XLogP of -0.71, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one is sourced from PubChem (CID 174304395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).