5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one

C21H26O10 — CID 11958876

About 5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one

5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one (PubChem CID 11958876) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is 5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one
• PubChem CID: 11958876
• Molecular Formula: C21H26O10
• Molecular Weight: 438.43 g/mol
• Exact Mass: 438.15
• IUPAC Name: 5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one
• SMILES: C/C(=C/Cc1c(O)cc2oc(C)cc(=O)c2c1O)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C21H26O10/c1-9(8-29-21-20(28)19(27)18(26)15(7-22)31-21)3-4-11-12(23)6-14-16(17(11)25)13(24)5-10(2)30-14/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3-
• InChIKey: VZTJAPXJLBMTAU-OQFOIZHKSA-N
• XLogP: -0.18
• TPSA: 170.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one (CID 11958876) is 5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one.

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

The canonical SMILES for 5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one is C/C(=C/Cc1c(O)cc2oc(C)cc(=O)c2c1O)COC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is VZTJAPXJLBMTAU-OQFOIZHKSA-N. The full InChI is InChI=1S/C21H26O10/c1-9(8-29-21-20(28)19(27)18(26)15(7-22)31-21)3-4-11-12(23)6-14-16(17(11)25)13(24)5-10(2)30-14/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3-.

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

5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one has a molecular weight of 438.43 g/mol, XLogP of -0.18, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one is sourced from PubChem (CID 11958876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).