5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one

C35H32O8 — CID 87892347

About 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one

5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one (PubChem CID 87892347) has the molecular formula C35H32O8 and a molecular weight of 580.63 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one.

Molecular Properties

• Compound Name: 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one
• PubChem CID: 87892347
• Molecular Formula: C35H32O8
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.21
• IUPAC Name: 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one
• SMILES: COC1(C)CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1.COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2
• InChI: InChI=1S/C20H18O4.C15H14O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21;1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h3-11,15H,12H2,1-2H3;4-8H,1-3H3
• InChIKey: XEECQNGCBVLNLA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 97.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one?

The IUPAC name of 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one (CID 87892347) is 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one.

What is the SMILES notation for 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one?

The canonical SMILES for 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one is COC1(C)CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1.COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2.

What is the InChIKey of 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one?

The InChIKey is XEECQNGCBVLNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4.C15H14O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21;1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h3-11,15H,12H2,1-2H3;4-8H,1-3H3.

What are the key properties of 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one?

5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one has a molecular weight of 580.63 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 87892347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).