[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate

C36H24O12 — CID 54681863

About [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate (PubChem CID 54681863) has the molecular formula C36H24O12 and a molecular weight of 648.58 g/mol. Its IUPAC name is [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate.

Molecular Properties

• Compound Name: [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate
• PubChem CID: 54681863
• Molecular Formula: C36H24O12
• Molecular Weight: 648.58 g/mol
• Exact Mass: 648.13
• IUPAC Name: [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate
• SMILES: CC(=O)Oc1ccc(C(=O)Oc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1OC(C)=O
• InChI: InChI=1S/C36H24O12/c1-18(37)44-27-16-13-21(17-28(27)45-19(2)38)34(41)46-22-14-11-20(12-15-22)29(30-32(39)23-7-3-5-9-25(23)47-35(30)42)31-33(40)24-8-4-6-10-26(24)48-36(31)43/h3-17,29,39-40H,1-2H3
• InChIKey: MMVRXDQRRVRSLI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 179.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate?

The IUPAC name of [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate (CID 54681863) is [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate.

What is the SMILES notation for [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate?

The canonical SMILES for [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate is CC(=O)Oc1ccc(C(=O)Oc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1OC(C)=O.

What is the InChIKey of [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate?

The InChIKey is MMVRXDQRRVRSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24O12/c1-18(37)44-27-16-13-21(17-28(27)45-19(2)38)34(41)46-22-14-11-20(12-15-22)29(30-32(39)23-7-3-5-9-25(23)47-35(30)42)31-33(40)24-8-4-6-10-26(24)48-36(31)43/h3-17,29,39-40H,1-2H3.

What are the key properties of [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate?

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate has a molecular weight of 648.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate is sourced from PubChem (CID 54681863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).