6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one

C33H23BrO12 — CID 54697200

About 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one

6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one (PubChem CID 54697200) has the molecular formula C33H23BrO12 and a molecular weight of 691.44 g/mol. Its IUPAC name is 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one
• PubChem CID: 54697200
• Molecular Formula: C33H23BrO12
• Molecular Weight: 691.44 g/mol
• Exact Mass: 690.04
• IUPAC Name: 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one
• SMILES: COc1c2occc2c(OC)c2c(O)c(C(c3ccccc3Br)c3c(O)c4c(OC)c5ccoc5c(OC)c4oc3=O)c(=O)oc12
• InChI: InChI=1S/C33H23BrO12/c1-39-24-14-9-11-43-26(14)30(41-3)28-20(24)22(35)18(32(37)45-28)17(13-7-5-6-8-16(13)34)19-23(36)21-25(40-2)15-10-12-44-27(15)31(42-4)29(21)46-33(19)38/h5-12,17,35-36H,1-4H3
• InChIKey: BWPCROTXWJTSHL-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 164.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.44
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
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 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one?

The IUPAC name of 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one (CID 54697200) is 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one.

What is the SMILES notation for 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one?

The canonical SMILES for 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one is COc1c2occc2c(OC)c2c(O)c(C(c3ccccc3Br)c3c(O)c4c(OC)c5ccoc5c(OC)c4oc3=O)c(=O)oc12.

What is the InChIKey of 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one?

The InChIKey is BWPCROTXWJTSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrO12/c1-39-24-14-9-11-43-26(14)30(41-3)28-20(24)22(35)18(32(37)45-28)17(13-7-5-6-8-16(13)34)19-23(36)21-25(40-2)15-10-12-44-27(15)31(42-4)29(21)46-33(19)38/h5-12,17,35-36H,1-4H3.

What are the key properties of 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one?

6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one has a molecular weight of 691.44 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 54697200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).