5,6-dimethoxyheptane-1,3,4-triol

C9H20O5 — CID 123325898

IUPAC5,6-dimethoxyheptane-1,3,4-triol
SMILESCOC(C)C(OC)C(O)C(O)CCO
InChIInChI=1S/C9H20O5/c1-6(13-2)9(14-3)8(12)7(11)4-5-10/h6-12H,4-5H2,1-3H3
InChIKeyWXEYZVLWPSTMQR-UHFFFAOYSA-N
MW208.25 g/mol
LogP-0.86
Rot. Bonds7

About 5,6-dimethoxyheptane-1,3,4-triol

5,6-dimethoxyheptane-1,3,4-triol (PubChem CID 123325898) has the molecular formula C9H20O5 and a molecular weight of 208.25 g/mol. Its IUPAC name is 5,6-dimethoxyheptane-1,3,4-triol.

Molecular Properties

Compound Name5,6-dimethoxyheptane-1,3,4-triol
PubChem CID123325898
Molecular FormulaC9H20O5
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Name5,6-dimethoxyheptane-1,3,4-triol
SMILESCOC(C)C(OC)C(O)C(O)CCO
InChIInChI=1S/C9H20O5/c1-6(13-2)9(14-3)8(12)7(11)4-5-10/h6-12H,4-5H2,1-3H3
InChIKeyWXEYZVLWPSTMQR-UHFFFAOYSA-N
XLogP-0.86
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
CID 131850529
3-amino-5-methoxyhexane-1,4-diol
CID 142060035
(2R,3R,4R,5R)-4-methoxyhexane-1,2,3,5,6-pentol
CID 22214433
2,3,4-trimethoxypentane
CID 20754115
3,5-dihydroxy-2-methylpentanenitrile;ethane
CID 142227151
(2R,3S)-2-methoxypentan-3-ol
CID 13427568
octane-1,3,4,5-tetrol
CID 18506400
(2S,3R,4R)-3-methoxyheptane-2,4-diol
CID 10012212
5,6-dimethylheptane-1,3,4,6-tetrol
CID 91147013
(2R,3R)-2-(2,2-dimethoxyethyl)pentane-1,3,5-triol
CID 10035953
heptane-1,2,3,4,5,7-hexol
CID 88922638
2-methoxyhept-5-yn-3-ol
CID 79617738

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxyheptane-1,3,4-triol?
The IUPAC name of 5,6-dimethoxyheptane-1,3,4-triol (CID 123325898) is 5,6-dimethoxyheptane-1,3,4-triol.
What is the SMILES notation for 5,6-dimethoxyheptane-1,3,4-triol?
The canonical SMILES for 5,6-dimethoxyheptane-1,3,4-triol is COC(C)C(OC)C(O)C(O)CCO.
What is the InChIKey of 5,6-dimethoxyheptane-1,3,4-triol?
The InChIKey is WXEYZVLWPSTMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5/c1-6(13-2)9(14-3)8(12)7(11)4-5-10/h6-12H,4-5H2,1-3H3.
What are the key properties of 5,6-dimethoxyheptane-1,3,4-triol?
5,6-dimethoxyheptane-1,3,4-triol has a molecular weight of 208.25 g/mol, XLogP of -0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxyheptane-1,3,4-triol is sourced from PubChem (CID 123325898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).