9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one

C22H24O13 — CID 72972332

About 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one

9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one (PubChem CID 72972332) has the molecular formula C22H24O13 and a molecular weight of 496.42 g/mol. Its IUPAC name is 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one
• PubChem CID: 72972332
• Molecular Formula: C22H24O13
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.12
• IUPAC Name: 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one
• SMILES: O=c1ccc2cc3ccoc3c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2o1
• InChI: InChI=1S/C22H24O13/c23-7-22(29)8-32-21(19(22)28)31-6-11-13(25)14(26)15(27)20(33-11)35-18-16-10(3-4-30-16)5-9-1-2-12(24)34-17(9)18/h1-5,11,13-15,19-21,23,25-29H,6-8H2
• InChIKey: PPXZXXRZYGPGDG-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 201.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one?

The IUPAC name of 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one (CID 72972332) is 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one.

What is the SMILES notation for 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one?

The canonical SMILES for 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one is O=c1ccc2cc3ccoc3c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2o1.

What is the InChIKey of 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one?

The InChIKey is PPXZXXRZYGPGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O13/c23-7-22(29)8-32-21(19(22)28)31-6-11-13(25)14(26)15(27)20(33-11)35-18-16-10(3-4-30-16)5-9-1-2-12(24)34-17(9)18/h1-5,11,13-15,19-21,23,25-29H,6-8H2.

What are the key properties of 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one?

9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one has a molecular weight of 496.42 g/mol, XLogP of -1.82, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 72972332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).