3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one

C36H28O10 — CID 140561044

About 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one

3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one (PubChem CID 140561044) has the molecular formula C36H28O10 and a molecular weight of 620.61 g/mol. Its IUPAC name is 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one.

Molecular Properties

• Compound Name: 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one
• PubChem CID: 140561044
• Molecular Formula: C36H28O10
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.17
• IUPAC Name: 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one
• SMILES: O=c1c(OOCc2ccccc2)c(-c2ccc(O)c(O)c2)oc2c(OCc3ccccc3)c(O)c(OCc3ccccc3)c(O)c12
• InChI: InChI=1S/C36H28O10/c37-26-17-16-25(18-27(26)38)32-36(46-44-21-24-14-8-3-9-15-24)30(40)28-29(39)34(42-19-22-10-4-1-5-11-22)31(41)35(33(28)45-32)43-20-23-12-6-2-7-13-23/h1-18,37-39,41H,19-21H2
• InChIKey: ZRERAGOQFKCVKH-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one?

The IUPAC name of 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one (CID 140561044) is 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one.

What is the SMILES notation for 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one?

The canonical SMILES for 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one is O=c1c(OOCc2ccccc2)c(-c2ccc(O)c(O)c2)oc2c(OCc3ccccc3)c(O)c(OCc3ccccc3)c(O)c12.

What is the InChIKey of 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one?

The InChIKey is ZRERAGOQFKCVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O10/c37-26-17-16-25(18-27(26)38)32-36(46-44-21-24-14-8-3-9-15-24)30(40)28-29(39)34(42-19-22-10-4-1-5-11-22)31(41)35(33(28)45-32)43-20-23-12-6-2-7-13-23/h1-18,37-39,41H,19-21H2.

What are the key properties of 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one?

3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one has a molecular weight of 620.61 g/mol, XLogP of 6.95, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylperoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(phenylmethoxy)chromen-4-one is sourced from PubChem (CID 140561044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).