1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione

C32H22O10 — CID 118714202

About 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione

1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione (PubChem CID 118714202) has the molecular formula C32H22O10 and a molecular weight of 566.52 g/mol. Its IUPAC name is 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione
• PubChem CID: 118714202
• Molecular Formula: C32H22O10
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.12
• IUPAC Name: 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione
• SMILES: COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(O)c(C)cc4c3C(=O)c3c(O)cc(OC)cc3C4=O)c1C2=O
• InChI: InChI=1S/C32H22O10/c1-11-5-15-23(31(39)21-17(29(15)37)7-13(41-3)9-19(21)33)25(27(11)35)26-24-16(6-12(2)28(26)36)30(38)18-8-14(42-4)10-20(34)22(18)32(24)40/h5-10,33-36H,1-4H3
• InChIKey: YMUYQXVUCQBXAD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione?

The IUPAC name of 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione (CID 118714202) is 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione.

What is the SMILES notation for 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione?

The canonical SMILES for 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(O)c(C)cc4c3C(=O)c3c(O)cc(OC)cc3C4=O)c1C2=O.

What is the InChIKey of 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione?

The InChIKey is YMUYQXVUCQBXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O10/c1-11-5-15-23(31(39)21-17(29(15)37)7-13(41-3)9-19(21)33)25(27(11)35)26-24-16(6-12(2)28(26)36)30(38)18-8-14(42-4)10-20(34)22(18)32(24)40/h5-10,33-36H,1-4H3.

What are the key properties of 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione?

1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione has a molecular weight of 566.52 g/mol, XLogP of 4.36, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione is sourced from PubChem (CID 118714202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).