2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol

C8H12O5 — CID 140774926

IUPAC2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol
SMILESCOC1=CC(O)=CC(OC)C1(O)O
InChIInChI=1S/C8H12O5/c1-12-6-3-5(9)4-7(13-2)8(6,10)11/h3-4,6,9-11H,1-2H3
InChIKeyIZIODALBBCXUTF-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.33
Rot. Bonds2

About 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol

2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol (PubChem CID 140774926) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol.

Molecular Properties

Compound Name2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol
PubChem CID140774926
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol
SMILESCOC1=CC(O)=CC(OC)C1(O)O
InChIInChI=1S/C8H12O5/c1-12-6-3-5(9)4-7(13-2)8(6,10)11/h3-4,6,9-11H,1-2H3
InChIKeyIZIODALBBCXUTF-UHFFFAOYSA-N
XLogP-0.33
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol?
The IUPAC name of 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol (CID 140774926) is 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol.
What is the SMILES notation for 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol?
The canonical SMILES for 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol is COC1=CC(O)=CC(OC)C1(O)O.
What is the InChIKey of 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol?
The InChIKey is IZIODALBBCXUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-12-6-3-5(9)4-7(13-2)8(6,10)11/h3-4,6,9-11H,1-2H3.
What are the key properties of 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol?
2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol has a molecular weight of 188.18 g/mol, XLogP of -0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxycyclohexa-2,4-diene-1,1,4-triol is sourced from PubChem (CID 140774926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).