3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C31H34O10 — CID 78183248

About 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 78183248) has the molecular formula C31H34O10 and a molecular weight of 566.60 g/mol. Its IUPAC name is 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

• Compound Name: 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PubChem CID: 78183248
• Molecular Formula: C31H34O10
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.22
• IUPAC Name: 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES: CC1OC(OC2CC(c3ccc4c(c3O)C(=O)c3ccc5c(c3C4=O)C(=O)CC(C)(O)C5)OC(C)C2O)CCC1O
• InChI: InChI=1S/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3
• InChIKey: UHODELBZXFLXFX-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	2.53
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 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The IUPAC name of 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 78183248) is 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

What is the SMILES notation for 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The canonical SMILES for 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is CC1OC(OC2CC(c3ccc4c(c3O)C(=O)c3ccc5c(c3C4=O)C(=O)CC(C)(O)C5)OC(C)C2O)CCC1O.

What is the InChIKey of 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The InChIKey is UHODELBZXFLXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3.

What are the key properties of 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 566.60 g/mol, XLogP of 2.53, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 78183248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).