3,4,4,6,6,7-hexahydroxynonan-5-one

C9H18O7 — CID 155126686

IUPAC3,4,4,6,6,7-hexahydroxynonan-5-one
SMILESCCC(O)C(O)(O)C(=O)C(O)(O)C(O)CC
InChIInChI=1S/C9H18O7/c1-3-5(10)8(13,14)7(12)9(15,16)6(11)4-2/h5-6,10-11,13-16H,3-4H2,1-2H3
InChIKeyBVRVMOXBYYUANF-UHFFFAOYSA-N
MW238.24 g/mol
LogP-2.54
Rot. Bonds6

About 3,4,4,6,6,7-hexahydroxynonan-5-one

3,4,4,6,6,7-hexahydroxynonan-5-one (PubChem CID 155126686) has the molecular formula C9H18O7 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3,4,4,6,6,7-hexahydroxynonan-5-one.

Molecular Properties

Compound Name3,4,4,6,6,7-hexahydroxynonan-5-one
PubChem CID155126686
Molecular FormulaC9H18O7
Molecular Weight238.24 g/mol
Exact Mass238.11
IUPAC Name3,4,4,6,6,7-hexahydroxynonan-5-one
SMILESCCC(O)C(O)(O)C(=O)C(O)(O)C(O)CC
InChIInChI=1S/C9H18O7/c1-3-5(10)8(13,14)7(12)9(15,16)6(11)4-2/h5-6,10-11,13-16H,3-4H2,1-2H3
InChIKeyBVRVMOXBYYUANF-UHFFFAOYSA-N
XLogP-2.54
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.24
LogP ≤ 5-2.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,3-trihydroxybutanoic acid;2,2,3-trihydroxypentanoic acid
CID 175114056
(8R)-8-hydroxy-3,4,7,7-tetramethyldecane-2,5,6-trione
CID 123886978
2-aminopentane-1,2,3-triol
CID 118484308
3-ethyl-2,2-dimethylhexane-3,4-diol
CID 174496301
(4S)-3,3,4,5-tetrahydroxypentan-2-one
CID 102208371
2-ethyl-3-hydroxy-2-(hydroxymethyl)pentanoic acid
CID 57219693
2-(1-hydroxypropyl)-2-methylbutanedioic acid
CID 174477504
2,2,3-trihydroxyheptanoic acid
CID 54223747
2,2-bis(hydroxymethyl)pentane-1,3-diol
CID 23108303
4-methyloctane-3,4,5,6-tetrol
CID 135222471
4-acetyl-3,5,7-trihydroxy-6-(1-hydroxypropyl)nonane-3,4,5-tricarboxylic acid
CID 130194321
(E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid
CID 134892672

Frequently Asked Questions

What is the IUPAC name of 3,4,4,6,6,7-hexahydroxynonan-5-one?
The IUPAC name of 3,4,4,6,6,7-hexahydroxynonan-5-one (CID 155126686) is 3,4,4,6,6,7-hexahydroxynonan-5-one.
What is the SMILES notation for 3,4,4,6,6,7-hexahydroxynonan-5-one?
The canonical SMILES for 3,4,4,6,6,7-hexahydroxynonan-5-one is CCC(O)C(O)(O)C(=O)C(O)(O)C(O)CC.
What is the InChIKey of 3,4,4,6,6,7-hexahydroxynonan-5-one?
The InChIKey is BVRVMOXBYYUANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O7/c1-3-5(10)8(13,14)7(12)9(15,16)6(11)4-2/h5-6,10-11,13-16H,3-4H2,1-2H3.
What are the key properties of 3,4,4,6,6,7-hexahydroxynonan-5-one?
3,4,4,6,6,7-hexahydroxynonan-5-one has a molecular weight of 238.24 g/mol, XLogP of -2.54, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,6,6,7-hexahydroxynonan-5-one is sourced from PubChem (CID 155126686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).