(6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one

C9H17BrO6 — CID 175187941

IUPAC(6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one
SMILESCCCC(=O)C(O)[C@](O)(Br)C(O)C(O)CO
InChIInChI=1S/C9H17BrO6/c1-2-3-5(12)7(14)9(10,16)8(15)6(13)4-11/h6-8,11,13-16H,2-4H2,1H3/t6?,7?,8?,9-/m1/s1
InChIKeyMSIXGFHZYBSCJR-RLKGBJSKSA-N
MW301.13 g/mol
LogP-1.49
Rot. Bonds7

About (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one

(6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one (PubChem CID 175187941) has the molecular formula C9H17BrO6 and a molecular weight of 301.13 g/mol. Its IUPAC name is (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one.

Molecular Properties

Compound Name(6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one
PubChem CID175187941
Molecular FormulaC9H17BrO6
Molecular Weight301.13 g/mol
Exact Mass300.02
IUPAC Name(6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one
SMILESCCCC(=O)C(O)[C@](O)(Br)C(O)C(O)CO
InChIInChI=1S/C9H17BrO6/c1-2-3-5(12)7(14)9(10,16)8(15)6(13)4-11/h6-8,11,13-16H,2-4H2,1H3/t6?,7?,8?,9-/m1/s1
InChIKeyMSIXGFHZYBSCJR-RLKGBJSKSA-N
XLogP-1.49
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one
CID 162371310
(5R,6S,7R,8R)-6-cyclohexyl-5,6,7,8,9-pentahydroxynonan-4-one
CID 174961698
(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
CID 174304395
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 87746367
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545
4,4-dihexyltridecane-1,2,3-triol
CID 87647461
2-ethylpentane-1,2,3,4,5-pentol
CID 118685855
butane;butane-1,2,3,4-tetrol
CID 155273073
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
[(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate
CID 54148666
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965

Frequently Asked Questions

What is the IUPAC name of (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one?
The IUPAC name of (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one (CID 175187941) is (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one.
What is the SMILES notation for (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one?
The canonical SMILES for (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one is CCCC(=O)C(O)[C@](O)(Br)C(O)C(O)CO.
What is the InChIKey of (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one?
The InChIKey is MSIXGFHZYBSCJR-RLKGBJSKSA-N. The full InChI is InChI=1S/C9H17BrO6/c1-2-3-5(12)7(14)9(10,16)8(15)6(13)4-11/h6-8,11,13-16H,2-4H2,1H3/t6?,7?,8?,9-/m1/s1.
What are the key properties of (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one?
(6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one has a molecular weight of 301.13 g/mol, XLogP of -1.49, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one is sourced from PubChem (CID 175187941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).