2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione

C32H22O10 — CID 57332381

About 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione

2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione (PubChem CID 57332381) has the molecular formula C32H22O10 and a molecular weight of 566.52 g/mol. Its IUPAC name is 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione.

Molecular Properties

• Compound Name: 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
• PubChem CID: 57332381
• Molecular Formula: C32H22O10
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.12
• IUPAC Name: 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
• SMILES: COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)c3cc(O)c(C)cc3C4=O)c1C2=O
• InChI: InChI=1S/C32H22O10/c1-11-5-14-15(9-19(11)33)30(38)24-18(28(14)36)10-21(42-4)25(32(24)40)26-23-16(6-12(2)27(26)35)29(37)17-7-13(41-3)8-20(34)22(17)31(23)39/h5-10,33-35,40H,1-4H3
• InChIKey: IFLKWZMIHYZTTR-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 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione?

The IUPAC name of 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione (CID 57332381) is 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione.

What is the SMILES notation for 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione?

The canonical SMILES for 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)c3cc(O)c(C)cc3C4=O)c1C2=O.

What is the InChIKey of 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione?

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

What are the key properties of 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione?

2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-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 2-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione is sourced from PubChem (CID 57332381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).