[3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate

C31H30N2O11 — CID 162624617

About [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate

[3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 162624617) has the molecular formula C31H30N2O11 and a molecular weight of 606.58 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 162624617
• Molecular Formula: C31H30N2O11
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.18
• IUPAC Name: [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate
• SMILES: COc1cc(C2Oc3cc(-c4oc5cc(OC(=O)N6CCN(C)CC6)cc(O)c5c(=O)c4O)ccc3OC2CO)ccc1O
• InChI: InChI=1S/C31H30N2O11/c1-32-7-9-33(10-8-32)31(39)41-18-13-20(36)26-24(14-18)44-30(28(38)27(26)37)17-4-6-21-23(12-17)43-29(25(15-34)42-21)16-3-5-19(35)22(11-16)40-2/h3-6,11-14,25,29,34-36,38H,7-10,15H2,1-2H3
• InChIKey: QTMZVRZMBXEFPV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 171.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate (CID 162624617) is [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate is COc1cc(C2Oc3cc(-c4oc5cc(OC(=O)N6CCN(C)CC6)cc(O)c5c(=O)c4O)ccc3OC2CO)ccc1O.

What is the InChIKey of [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is QTMZVRZMBXEFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O11/c1-32-7-9-33(10-8-32)31(39)41-18-13-20(36)26-24(14-18)44-30(28(38)27(26)37)17-4-6-21-23(12-17)43-29(25(15-34)42-21)16-3-5-19(35)22(11-16)40-2/h3-6,11-14,25,29,34-36,38H,7-10,15H2,1-2H3.

What are the key properties of [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate?

[3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 606.58 g/mol, XLogP of 3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 162624617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).