9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

C34H34O13 — CID 10985146

About 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one (PubChem CID 10985146) has the molecular formula C34H34O13 and a molecular weight of 650.63 g/mol. Its IUPAC name is 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
• PubChem CID: 10985146
• Molecular Formula: C34H34O13
• Molecular Weight: 650.63 g/mol
• Exact Mass: 650.20
• IUPAC Name: 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
• SMILES: COc1c2ccoc2c(OCC(OC(C)(C)C(O)COc2c3occc3c(OC)c3ccc(=O)oc23)C(C)(C)O)c2oc(=O)ccc12
• InChI: InChI=1S/C34H34O13/c1-33(2,38)22(16-44-32-28-20(12-14-42-28)26(40-6)18-8-10-24(37)46-30(18)32)47-34(3,4)21(35)15-43-31-27-19(11-13-41-27)25(39-5)17-7-9-23(36)45-29(17)31/h7-14,21-22,35,38H,15-16H2,1-6H3
• InChIKey: XHOJVUSXFWDYQT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 173.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?

The IUPAC name of 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one (CID 10985146) is 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one.

What is the SMILES notation for 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?

The canonical SMILES for 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one is COc1c2ccoc2c(OCC(OC(C)(C)C(O)COc2c3occc3c(OC)c3ccc(=O)oc23)C(C)(C)O)c2oc(=O)ccc12.

What is the InChIKey of 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?

The InChIKey is XHOJVUSXFWDYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O13/c1-33(2,38)22(16-44-32-28-20(12-14-42-28)26(40-6)18-8-10-24(37)46-30(18)32)47-34(3,4)21(35)15-43-31-27-19(11-13-41-27)25(39-5)17-7-9-23(36)45-29(17)31/h7-14,21-22,35,38H,15-16H2,1-6H3.

What are the key properties of 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?

9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one has a molecular weight of 650.63 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 10985146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).