7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one

C20H26O10 — CID 162961091

About 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one

7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one (PubChem CID 162961091) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
• PubChem CID: 162961091
• Molecular Formula: C20H26O10
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.15
• IUPAC Name: 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
• SMILES: CC(C)(O)C(Cc1cc2ccc(=O)oc2cc1O)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C20H26O10/c1-20(2,27)14(30-19-18(26)17(25)16(24)13(8-21)29-19)6-10-5-9-3-4-15(23)28-12(9)7-11(10)22/h3-5,7,13-14,16-19,21-22,24-27H,6,8H2,1-2H3
• InChIKey: WVOHUWZYMQUBAO-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 170.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one?

The IUPAC name of 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one (CID 162961091) is 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one.

What is the SMILES notation for 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one?

The canonical SMILES for 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one is CC(C)(O)C(Cc1cc2ccc(=O)oc2cc1O)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one?

The InChIKey is WVOHUWZYMQUBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O10/c1-20(2,27)14(30-19-18(26)17(25)16(24)13(8-21)29-19)6-10-5-9-3-4-15(23)28-12(9)7-11(10)22/h3-5,7,13-14,16-19,21-22,24-27H,6,8H2,1-2H3.

What are the key properties of 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one?

7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one has a molecular weight of 426.42 g/mol, XLogP of -1.00, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one is sourced from PubChem (CID 162961091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).