1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

C28H32O16 — CID 163019381

About 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163019381) has the molecular formula C28H32O16 and a molecular weight of 624.55 g/mol. Its IUPAC name is 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 163019381
• Molecular Formula: C28H32O16
• Molecular Weight: 624.55 g/mol
• Exact Mass: 624.17
• IUPAC Name: 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: COc1cc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c2c(c1O)C(=O)c1cc(C)cc(O)c1C2=O
• InChI: InChI=1S/C28H32O16/c1-8-3-9-15(10(30)4-8)22(35)16-11(5-12(40-2)19(32)17(16)18(9)31)42-28-26(39)24(37)21(34)14(44-28)7-41-27-25(38)23(36)20(33)13(6-29)43-27/h3-5,13-14,20-21,23-30,32-34,36-39H,6-7H2,1-2H3
• InChIKey: VYNRRWAXYMAKIF-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 262.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (CID 163019381) is 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

What is the SMILES notation for 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The canonical SMILES for 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is COc1cc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c2c(c1O)C(=O)c1cc(C)cc(O)c1C2=O.

What is the InChIKey of 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The InChIKey is VYNRRWAXYMAKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O16/c1-8-3-9-15(10(30)4-8)22(35)16-11(5-12(40-2)19(32)17(16)18(9)31)42-28-26(39)24(37)21(34)14(44-28)7-41-27-25(38)23(36)20(33)13(6-29)43-27/h3-5,13-14,20-21,23-30,32-34,36-39H,6-7H2,1-2H3.

What are the key properties of 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 624.55 g/mol, XLogP of -2.81, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163019381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).