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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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).