2,3,4,5,6-pentahydroxy-3-methylhexanoic acid

C7H14O7 — CID 18957545

IUPAC2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
SMILESCC(O)(C(O)C(=O)O)C(O)C(O)CO
InChIInChI=1S/C7H14O7/c1-7(14,5(11)6(12)13)4(10)3(9)2-8/h3-5,8-11,14H,2H2,1H3,(H,12,13)
InChIKeyWDZOYYHKDNDXKO-UHFFFAOYSA-N
MW210.18 g/mol
LogP-3.10
Rot. Bonds5

About 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid

2,3,4,5,6-pentahydroxy-3-methylhexanoic acid (PubChem CID 18957545) has the molecular formula C7H14O7 and a molecular weight of 210.18 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
PubChem CID18957545
Molecular FormulaC7H14O7
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Name2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
SMILESCC(O)(C(O)C(=O)O)C(O)C(O)CO
InChIInChI=1S/C7H14O7/c1-7(14,5(11)6(12)13)4(10)3(9)2-8/h3-5,8-11,14H,2H2,1H3,(H,12,13)
InChIKeyWDZOYYHKDNDXKO-UHFFFAOYSA-N
XLogP-3.10
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.18
LogP ≤ 5-3.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
2-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 175152462
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
CID 22600717
2,2-dihydroxypropanoic acid;(2R)-2,3-dihydroxypropanoic acid
CID 159861269
4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
CID 141176566
2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
CID 174939298
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid
CID 175015418
CID 131881947
CID 131881947
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid?
The IUPAC name of 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid (CID 18957545) is 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid.
What is the SMILES notation for 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid?
The canonical SMILES for 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid is CC(O)(C(O)C(=O)O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid?
The InChIKey is WDZOYYHKDNDXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O7/c1-7(14,5(11)6(12)13)4(10)3(9)2-8/h3-5,8-11,14H,2H2,1H3,(H,12,13).
What are the key properties of 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid?
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid has a molecular weight of 210.18 g/mol, XLogP of -3.10, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxy-3-methylhexanoic acid is sourced from PubChem (CID 18957545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).