1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione

C32H26O10 — CID 162959174

About 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione

1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione (PubChem CID 162959174) has the molecular formula C32H26O10 and a molecular weight of 570.55 g/mol. Its IUPAC name is 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione
• PubChem CID: 162959174
• Molecular Formula: C32H26O10
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.15
• IUPAC Name: 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione
• SMILES: COc1cc2c(c(O)c1-c1c(OC)cc3cc4c(c(O)c3c1O)C(=O)CC(C)(O)C4)C(=O)c1c(O)cc(C)cc1C2=O
• InChI: InChI=1S/C32H26O10/c1-12-5-15-23(17(33)6-12)30(38)24-16(27(15)35)9-20(42-4)26(31(24)39)25-19(41-3)8-13-7-14-10-32(2,40)11-18(34)21(14)28(36)22(13)29(25)37/h5-9,33,36-37,39-40H,10-11H2,1-4H3
• InChIKey: WPQUXKWOOKWRCH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 170.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
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 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione?

The IUPAC name of 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione (CID 162959174) is 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione.

What is the SMILES notation for 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione?

The canonical SMILES for 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione is COc1cc2c(c(O)c1-c1c(OC)cc3cc4c(c(O)c3c1O)C(=O)CC(C)(O)C4)C(=O)c1c(O)cc(C)cc1C2=O.

What is the InChIKey of 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione?

The InChIKey is WPQUXKWOOKWRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O10/c1-12-5-15-23(17(33)6-12)30(38)24-16(27(15)35)9-20(42-4)26(31(24)39)25-19(41-3)8-13-7-14-10-32(2,40)11-18(34)21(14)28(36)22(13)29(25)37/h5-9,33,36-37,39-40H,10-11H2,1-4H3.

What are the key properties of 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione?

1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione has a molecular weight of 570.55 g/mol, XLogP of 4.31, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 162959174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).