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

C33H24O12 — CID 54677717

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

5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one (PubChem CID 54677717) has the molecular formula C33H24O12 and a molecular weight of 612.54 g/mol. Its IUPAC name is 5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one
• PubChem CID: 54677717
• Molecular Formula: C33H24O12
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.13
• IUPAC Name: 5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one
• SMILES: COc1c2occc2c(OC)c2c(O)c(C(c3ccccc3)c3c(O)c4c(OC)c5ccoc5c(OC)c4oc3=O)c(=O)oc12
• InChI: InChI=1S/C33H24O12/c1-38-24-15-10-12-42-26(15)30(40-3)28-20(24)22(34)18(32(36)44-28)17(14-8-6-5-7-9-14)19-23(35)21-25(39-2)16-11-13-43-27(16)31(41-4)29(21)45-33(19)37/h5-13,17,34-35H,1-4H3
• InChIKey: GAHPGOUTQPREJE-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 164.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	6.02
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 5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one?

The IUPAC name of 5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one (CID 54677717) is 5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one.

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

The canonical SMILES for 5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one is COc1c2occc2c(OC)c2c(O)c(C(c3ccccc3)c3c(O)c4c(OC)c5ccoc5c(OC)c4oc3=O)c(=O)oc12.

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

The InChIKey is GAHPGOUTQPREJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O12/c1-38-24-15-10-12-42-26(15)30(40-3)28-20(24)22(34)18(32(36)44-28)17(14-8-6-5-7-9-14)19-23(35)21-25(39-2)16-11-13-43-27(16)31(41-4)29(21)45-33(19)37/h5-13,17,34-35H,1-4H3.

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

5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one has a molecular weight of 612.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 54677717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).