4-[(2R,3R)-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 11384556

About 4-[(2R,3R)-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-[(2R,3R)-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 11384556) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is 4-[(2R,3R)-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 Name: 4-[(2R,3R)-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: 11384556
• Molecular Formula: C22H26O8
• Molecular Weight: 418.44 g/mol
• Exact Mass: 418.16
• IUPAC Name: 4-[(2R,3R)-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
• SMILES: COC1=CC(=C[C@@H](CO)[C@@H](C=C2C=C(OC)C(=O)C(OC)=C2)CO)C=C(OC)C1=O
• InChI: 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/t15-,16-/m0/s1
• InChIKey: NAYVQRDZBXLOGS-HOTGVXAUSA-N
• XLogP: 1.34
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.44
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-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-[(2R,3R)-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 11384556) is 4-[(2R,3R)-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-[(2R,3R)-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-[(2R,3R)-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(=C[C@@H](CO)[C@@H](C=C2C=C(OC)C(=O)C(OC)=C2)CO)C=C(OC)C1=O.

What is the InChIKey of 4-[(2R,3R)-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-HOTGVXAUSA-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/t15-,16-/m0/s1.

What are the key properties of 4-[(2R,3R)-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-[(2R,3R)-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-[(2R,3R)-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 11384556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).