5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one

C37H48O12 — CID 163042481

About 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one

5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one (PubChem CID 163042481) has the molecular formula C37H48O12 and a molecular weight of 684.78 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one.

Molecular Properties

• Compound Name: 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one
• PubChem CID: 163042481
• Molecular Formula: C37H48O12
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.31
• IUPAC Name: 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one
• SMILES: COc1ccc2ccc(=O)oc2c1CC(OCC(C)(C)C(C)(C)O)C(C)(O)CC(C)(O)C(O)Cc1c(OC)cc(OC)c2ccc(=O)oc12
• InChI: InChI=1S/C37H48O12/c1-34(2,35(3,4)41)20-47-29(17-24-25(44-7)13-10-21-11-14-30(39)48-32(21)24)37(6,43)19-36(5,42)28(38)16-23-27(46-9)18-26(45-8)22-12-15-31(40)49-33(22)23/h10-15,18,28-29,38,41-43H,16-17,19-20H2,1-9H3
• InChIKey: YZLBEVMSWOPZDJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 178.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one?

The IUPAC name of 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one (CID 163042481) is 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one.

What is the SMILES notation for 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one?

The canonical SMILES for 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one is COc1ccc2ccc(=O)oc2c1CC(OCC(C)(C)C(C)(C)O)C(C)(O)CC(C)(O)C(O)Cc1c(OC)cc(OC)c2ccc(=O)oc12.

What is the InChIKey of 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one?

The InChIKey is YZLBEVMSWOPZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O12/c1-34(2,35(3,4)41)20-47-29(17-24-25(44-7)13-10-21-11-14-30(39)48-32(21)24)37(6,43)19-36(5,42)28(38)16-23-27(46-9)18-26(45-8)22-12-15-31(40)49-33(22)23/h10-15,18,28-29,38,41-43H,16-17,19-20H2,1-9H3.

What are the key properties of 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one?

5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one has a molecular weight of 684.78 g/mol, XLogP of 4.15, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one is sourced from PubChem (CID 163042481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).