[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C29H32O17 — CID 73307032

About [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 73307032) has the molecular formula C29H32O17 and a molecular weight of 652.56 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 73307032
• Molecular Formula: C29H32O17
• Molecular Weight: 652.56 g/mol
• Exact Mass: 652.16
• IUPAC Name: [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: COc1cc(C(=O)OCC2OC(Oc3cc4ccc(=O)oc4cc3O)C(O)C(O)C2O)ccc1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C29H32O17/c1-40-17-7-12(2-4-14(17)43-28-25(37)23(35)21(33)18(9-30)45-28)27(39)41-10-19-22(34)24(36)26(38)29(46-19)44-16-6-11-3-5-20(32)42-15(11)8-13(16)31/h2-8,18-19,21-26,28-31,33-38H,9-10H2,1H3
• InChIKey: GLBGTIVKNQKHLD-UHFFFAOYSA-N
• XLogP: -2.27
• TPSA: 264.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.56
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 73307032) is [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is COc1cc(C(=O)OCC2OC(Oc3cc4ccc(=O)oc4cc3O)C(O)C(O)C2O)ccc1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is GLBGTIVKNQKHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O17/c1-40-17-7-12(2-4-14(17)43-28-25(37)23(35)21(33)18(9-30)45-28)27(39)41-10-19-22(34)24(36)26(38)29(46-19)44-16-6-11-3-5-20(32)42-15(11)8-13(16)31/h2-8,18-19,21-26,28-31,33-38H,9-10H2,1H3.

What are the key properties of [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 652.56 g/mol, XLogP of -2.27, 9 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 73307032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).