3,5,6-trihydroxy-2,4-dimethoxyhexanal

C8H16O6 — CID 14259031

IUPAC3,5,6-trihydroxy-2,4-dimethoxyhexanal
SMILESCOC(C=O)C(O)C(OC)C(O)CO
InChIInChI=1S/C8H16O6/c1-13-6(4-10)7(12)8(14-2)5(11)3-9/h4-9,11-12H,3H2,1-2H3
InChIKeyUITMJPZVJJKFBV-UHFFFAOYSA-N
MW208.21 g/mol
LogP-2.07
Rot. Bonds7

About 3,5,6-trihydroxy-2,4-dimethoxyhexanal

3,5,6-trihydroxy-2,4-dimethoxyhexanal (PubChem CID 14259031) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3,5,6-trihydroxy-2,4-dimethoxyhexanal.

Molecular Properties

Compound Name3,5,6-trihydroxy-2,4-dimethoxyhexanal
PubChem CID14259031
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Name3,5,6-trihydroxy-2,4-dimethoxyhexanal
SMILESCOC(C=O)C(O)C(OC)C(O)CO
InChIInChI=1S/C8H16O6/c1-13-6(4-10)7(12)8(14-2)5(11)3-9/h4-9,11-12H,3H2,1-2H3
InChIKeyUITMJPZVJJKFBV-UHFFFAOYSA-N
XLogP-2.07
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal
CID 87895120
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2R,3R,4R,5R)-4-methoxyhexane-1,2,3,5,6-pentol
CID 22214433
(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal
CID 138609322
(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
CID 154998367
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
CID 22875615
[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate
CID 142375402
(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
CID 131850529
(2S,3S)-3-methoxypent-4-ene-1,2-diol
CID 14889025
[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 20845992
4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal
CID 158754105

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-2,4-dimethoxyhexanal?
The IUPAC name of 3,5,6-trihydroxy-2,4-dimethoxyhexanal (CID 14259031) is 3,5,6-trihydroxy-2,4-dimethoxyhexanal.
What is the SMILES notation for 3,5,6-trihydroxy-2,4-dimethoxyhexanal?
The canonical SMILES for 3,5,6-trihydroxy-2,4-dimethoxyhexanal is COC(C=O)C(O)C(OC)C(O)CO.
What is the InChIKey of 3,5,6-trihydroxy-2,4-dimethoxyhexanal?
The InChIKey is UITMJPZVJJKFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O6/c1-13-6(4-10)7(12)8(14-2)5(11)3-9/h4-9,11-12H,3H2,1-2H3.
What are the key properties of 3,5,6-trihydroxy-2,4-dimethoxyhexanal?
3,5,6-trihydroxy-2,4-dimethoxyhexanal has a molecular weight of 208.21 g/mol, XLogP of -2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-2,4-dimethoxyhexanal is sourced from PubChem (CID 14259031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).