[3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate

C33H26O12 — CID 44598380

About [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate

[3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate (PubChem CID 44598380) has the molecular formula C33H26O12 and a molecular weight of 614.56 g/mol. Its IUPAC name is [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

• Compound Name: [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate
• PubChem CID: 44598380
• Molecular Formula: C33H26O12
• Molecular Weight: 614.56 g/mol
• Exact Mass: 614.14
• IUPAC Name: [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OCC2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3OC2c2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C33H26O12/c1-40-20-7-3-16(4-8-20)33(39)42-15-27-31(17-5-9-21(35)24(11-17)41-2)44-25-12-18(6-10-23(25)43-27)32-30(38)29(37)28-22(36)13-19(34)14-26(28)45-32/h3-14,27,31,34-36,38H,15H2,1-2H3
• InChIKey: FDXPVIPIJRMEIA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 174.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate?

The IUPAC name of [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate (CID 44598380) is [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate.

What is the SMILES notation for [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate?

The canonical SMILES for [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCC2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3OC2c2ccc(O)c(OC)c2)cc1.

What is the InChIKey of [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate?

The InChIKey is FDXPVIPIJRMEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O12/c1-40-20-7-3-16(4-8-20)33(39)42-15-27-31(17-5-9-21(35)24(11-17)41-2)44-25-12-18(6-10-23(25)43-27)32-30(38)29(37)28-22(36)13-19(34)14-26(28)45-32/h3-14,27,31,34-36,38H,15H2,1-2H3.

What are the key properties of [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate?

[3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate has a molecular weight of 614.56 g/mol, XLogP of 5.04, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 44598380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).