4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

C22H26O8 — CID 72826079

IUPAC4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=CC(CO)C(C=C2C=C(OC)C(=O)C(OC)=C2)CO)C=C(OC)C1=O
InChIInChI=1S/C22H26O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h5-10,15-16,23-24H,11-12H2,1-4H3
InChIKeyNAYVQRDZBXLOGS-UHFFFAOYSA-N
MW418.44 g/mol
LogP1.34
Rot. Bonds9

About 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 72826079) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID72826079
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=CC(CO)C(C=C2C=C(OC)C(=O)C(OC)=C2)CO)C=C(OC)C1=O
InChIInChI=1S/C22H26O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h5-10,15-16,23-24H,11-12H2,1-4H3
InChIKeyNAYVQRDZBXLOGS-UHFFFAOYSA-N
XLogP1.34
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-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-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one (CID 72826079) is 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one is COC1=CC(=CC(CO)C(C=C2C=C(OC)C(=O)C(OC)=C2)CO)C=C(OC)C1=O.
What is the InChIKey of 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is NAYVQRDZBXLOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h5-10,15-16,23-24H,11-12H2,1-4H3.
What are the key properties of 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one?
4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 418.44 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 72826079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).