4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid

C10H18O9 — CID 135306451

IUPAC4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid
SMILESCOC(CO)C(O)C(O)C(O)C(O)CC(=O)C(=O)O
InChIInChI=1S/C10H18O9/c1-19-6(3-11)8(15)9(16)7(14)4(12)2-5(13)10(17)18/h4,6-9,11-12,14-16H,2-3H2,1H3,(H,17,18)
InChIKeyVTYDMENVNHDFPS-UHFFFAOYSA-N
MW282.25 g/mol
LogP-3.52
Rot. Bonds9

About 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid

4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid (PubChem CID 135306451) has the molecular formula C10H18O9 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid.

Molecular Properties

Compound Name4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid
PubChem CID135306451
Molecular FormulaC10H18O9
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Name4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid
SMILESCOC(CO)C(O)C(O)C(O)C(O)CC(=O)C(=O)O
InChIInChI=1S/C10H18O9/c1-19-6(3-11)8(15)9(16)7(14)4(12)2-5(13)10(17)18/h4,6-9,11-12,14-16H,2-3H2,1H3,(H,17,18)
InChIKeyVTYDMENVNHDFPS-UHFFFAOYSA-N
XLogP-3.52
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.25
LogP ≤ 5-3.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid
CID 140898581
(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
CID 59366497
(2R,3R)-4-methoxypentane-1,2,3,5-tetrol
CID 89370053
(4R,5R)-4,5-dihydroxy-2-oxohexanoic acid
CID 5459929
(2R,3R,4S,5R)-5,6-dimethoxyhexane-1,2,3,4-tetrol
CID 88961080
(2S,3R)-2,3-dimethoxybutane-1,4-diol
CID 119097957
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
4,5,6,7,8-pentahydroxy-2-oxooctanoate
CID 22706768
2-methyl-N-(1,2,3,5-tetrahydroxy-4-methoxypentyl)prop-2-enamide
CID 176964347
(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid
CID 154430879
(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
CID 100931509
4-methoxy-2-oxohexanoic acid
CID 87467117

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid?
The IUPAC name of 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid (CID 135306451) is 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid.
What is the SMILES notation for 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid?
The canonical SMILES for 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid is COC(CO)C(O)C(O)C(O)C(O)CC(=O)C(=O)O.
What is the InChIKey of 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid?
The InChIKey is VTYDMENVNHDFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O9/c1-19-6(3-11)8(15)9(16)7(14)4(12)2-5(13)10(17)18/h4,6-9,11-12,14-16H,2-3H2,1H3,(H,17,18).
What are the key properties of 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid?
4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid has a molecular weight of 282.25 g/mol, XLogP of -3.52, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid is sourced from PubChem (CID 135306451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).