methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C25H18O8 — CID 96544385

About methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 96544385) has the molecular formula C25H18O8 and a molecular weight of 446.41 g/mol. Its IUPAC name is methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
• PubChem CID: 96544385
• Molecular Formula: C25H18O8
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.10
• IUPAC Name: methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
• SMILES: COC(=O)c1ccc(-c2ccc([C@@H]3c4c(c5ccccc5oc4=O)O[C@H]3C(=O)OC)o2)cc1
• InChI: InChI=1S/C25H18O8/c1-29-23(26)14-9-7-13(8-10-14)16-11-12-18(31-16)19-20-21(33-22(19)25(28)30-2)15-5-3-4-6-17(15)32-24(20)27/h3-12,19,22H,1-2H3/t19-,22-/m1/s1
• InChIKey: UHFZHLOXLYOFEV-DENIHFKCSA-N
• XLogP: 3.91
• TPSA: 105.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	3.91
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 methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

The IUPAC name of methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 96544385) is methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

What is the SMILES notation for methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

The canonical SMILES for methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is COC(=O)c1ccc(-c2ccc([C@@H]3c4c(c5ccccc5oc4=O)O[C@H]3C(=O)OC)o2)cc1.

What is the InChIKey of methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

The InChIKey is UHFZHLOXLYOFEV-DENIHFKCSA-N. The full InChI is InChI=1S/C25H18O8/c1-29-23(26)14-9-7-13(8-10-14)16-11-12-18(31-16)19-20-21(33-22(19)25(28)30-2)15-5-3-4-6-17(15)32-24(20)27/h3-12,19,22H,1-2H3/t19-,22-/m1/s1.

What are the key properties of methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 446.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 96544385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).