1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone

C11H16O6 — CID 15123491

IUPAC1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC(O)=C(C(C)=O)C(O)C1(OC)OC
InChIInChI=1S/C11H16O6/c1-6(12)9-7(13)5-8(15-2)11(16-3,17-4)10(9)14/h5,10,13-14H,1-4H3
InChIKeyHBSIHFYNFJMYNU-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.28
Rot. Bonds4

About 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone

1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 15123491) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID15123491
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC(O)=C(C(C)=O)C(O)C1(OC)OC
InChIInChI=1S/C11H16O6/c1-6(12)9-7(13)5-8(15-2)11(16-3,17-4)10(9)14/h5,10,13-14H,1-4H3
InChIKeyHBSIHFYNFJMYNU-UHFFFAOYSA-N
XLogP0.28
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone 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 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone (CID 15123491) is 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone is COC1=CC(O)=C(C(C)=O)C(O)C1(OC)OC.
What is the InChIKey of 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is HBSIHFYNFJMYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-6(12)9-7(13)5-8(15-2)11(16-3,17-4)10(9)14/h5,10,13-14H,1-4H3.
What are the key properties of 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone?
1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 244.24 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 15123491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).