2,4,5,6-tetrahydroxy-3-methoxyheptanal

C8H16O6 — CID 175587172

IUPAC2,4,5,6-tetrahydroxy-3-methoxyheptanal
SMILESCOC(C(O)C=O)C(O)C(O)C(C)O
InChIInChI=1S/C8H16O6/c1-4(10)6(12)7(13)8(14-2)5(11)3-9/h3-8,10-13H,1-2H3
InChIKeyLWWGWZIYBRUQBI-UHFFFAOYSA-N
MW208.21 g/mol
LogP-2.34
Rot. Bonds6

About 2,4,5,6-tetrahydroxy-3-methoxyheptanal

2,4,5,6-tetrahydroxy-3-methoxyheptanal (PubChem CID 175587172) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2,4,5,6-tetrahydroxy-3-methoxyheptanal.

Molecular Properties

Compound Name2,4,5,6-tetrahydroxy-3-methoxyheptanal
PubChem CID175587172
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Name2,4,5,6-tetrahydroxy-3-methoxyheptanal
SMILESCOC(C(O)C=O)C(O)C(O)C(C)O
InChIInChI=1S/C8H16O6/c1-4(10)6(12)7(13)8(14-2)5(11)3-9/h3-8,10-13H,1-2H3
InChIKeyLWWGWZIYBRUQBI-UHFFFAOYSA-N
XLogP-2.34
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
CID 131953208
ethane;2,3,4,5-tetrahydroxyhexanal
CID 174774074
(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal
CID 87370458
[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
CID 131850529
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal azide
CID 89407664
(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
CID 22875615
2,5-dihydroxy-3,4,6-trimethoxyhexanal
CID 18533991

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrahydroxy-3-methoxyheptanal?
The IUPAC name of 2,4,5,6-tetrahydroxy-3-methoxyheptanal (CID 175587172) is 2,4,5,6-tetrahydroxy-3-methoxyheptanal.
What is the SMILES notation for 2,4,5,6-tetrahydroxy-3-methoxyheptanal?
The canonical SMILES for 2,4,5,6-tetrahydroxy-3-methoxyheptanal is COC(C(O)C=O)C(O)C(O)C(C)O.
What is the InChIKey of 2,4,5,6-tetrahydroxy-3-methoxyheptanal?
The InChIKey is LWWGWZIYBRUQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O6/c1-4(10)6(12)7(13)8(14-2)5(11)3-9/h3-8,10-13H,1-2H3.
What are the key properties of 2,4,5,6-tetrahydroxy-3-methoxyheptanal?
2,4,5,6-tetrahydroxy-3-methoxyheptanal has a molecular weight of 208.21 g/mol, XLogP of -2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrahydroxy-3-methoxyheptanal is sourced from PubChem (CID 175587172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).