5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one

C23H24O12 — CID 91299726

About 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one

5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one (PubChem CID 91299726) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one
• PubChem CID: 91299726
• Molecular Formula: C23H24O12
• Molecular Weight: 492.43 g/mol
• Exact Mass: 492.13
• IUPAC Name: 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one
• SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(OOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1
• InChI: InChI=1S/C23H24O12/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(16(5-10)31-2)34-35-23-22(29)21(28)20(27)18(9-24)33-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23?/m1/s1
• InChIKey: KMYUIWGJKRYNPZ-HZKCKKNMSA-N
• XLogP: 0.29
• TPSA: 177.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one (CID 91299726) is 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one.

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

The canonical SMILES for 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one is COc1cc(O)c2c(=O)cc(-c3ccc(OOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1.

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

The InChIKey is KMYUIWGJKRYNPZ-HZKCKKNMSA-N. The full InChI is InChI=1S/C23H24O12/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(16(5-10)31-2)34-35-23-22(29)21(28)20(27)18(9-24)33-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23?/m1/s1.

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

5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one has a molecular weight of 492.43 g/mol, XLogP of 0.29, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]chromen-4-one is sourced from PubChem (CID 91299726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).