4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one

C11H14O5 — CID 14170785

IUPAC4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(CO)cc(OC)c(=O)cc1CO
InChIInChI=1S/C11H14O5/c1-15-10-4-8(6-13)11(16-2)7(5-12)3-9(10)14/h3-4,12-13H,5-6H2,1-2H3
InChIKeyCWVNHNFQLQMOEB-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.05
Rot. Bonds4

About 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one

4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one (PubChem CID 14170785) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one
PubChem CID14170785
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(CO)cc(OC)c(=O)cc1CO
InChIInChI=1S/C11H14O5/c1-15-10-4-8(6-13)11(16-2)7(5-12)3-9(10)14/h3-4,12-13H,5-6H2,1-2H3
InChIKeyCWVNHNFQLQMOEB-UHFFFAOYSA-N
XLogP0.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one (CID 14170785) is 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one is COc1c(CO)cc(OC)c(=O)cc1CO.
What is the InChIKey of 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is CWVNHNFQLQMOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-15-10-4-8(6-13)11(16-2)7(5-12)3-9(10)14/h3-4,12-13H,5-6H2,1-2H3.
What are the key properties of 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one?
4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 226.23 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(hydroxymethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 14170785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).