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

C8H16O8 — CID 174913015

IUPAC2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal
SMILESCOC(O)(C=O)C(O)C(O)(OC)C(O)CO
InChIInChI=1S/C8H16O8/c1-15-7(13,4-10)6(12)8(14,16-2)5(11)3-9/h4-6,9,11-14H,3H2,1-2H3
InChIKeyGYNLOXPFUFSNOZ-UHFFFAOYSA-N
MW240.21 g/mol
LogP-3.43
Rot. Bonds7

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

2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal (PubChem CID 174913015) has the molecular formula C8H16O8 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal
PubChem CID174913015
Molecular FormulaC8H16O8
Molecular Weight240.21 g/mol
Exact Mass240.08
IUPAC Name2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal
SMILESCOC(O)(C=O)C(O)C(O)(OC)C(O)CO
InChIInChI=1S/C8H16O8/c1-15-7(13,4-10)6(12)8(14,16-2)5(11)3-9/h4-6,9,11-14H,3H2,1-2H3
InChIKeyGYNLOXPFUFSNOZ-UHFFFAOYSA-N
XLogP-3.43
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-3.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-3-amino-2,3,4,5-tetrahydroxypentanal
CID 175181996
3,3,4,5-tetrahydroxypentanal
CID 142797222
(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial
CID 141125604
1,1-diphosphorosopropane-1,2,3-triol
CID 19961049
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
(4S)-3,3,4,5-tetrahydroxypentan-2-one
CID 102208371
3-hydroxy-3-methoxy-2,2-dimethylpropanal
CID 123817001
(3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione
CID 141172391
(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
4-methylpentane-1,2,3,3-tetrol
CID 139934593

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal?
The IUPAC name of 2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal (CID 174913015) is 2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal.
What is the SMILES notation for 2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal?
The canonical SMILES for 2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal is COC(O)(C=O)C(O)C(O)(OC)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal?
The InChIKey is GYNLOXPFUFSNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O8/c1-15-7(13,4-10)6(12)8(14,16-2)5(11)3-9/h4-6,9,11-14H,3H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal?
2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal has a molecular weight of 240.21 g/mol, XLogP of -3.43, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal is sourced from PubChem (CID 174913015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).