[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

C47H50N4O11 — CID 137048706

About [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 137048706) has the molecular formula C47H50N4O11 and a molecular weight of 846.93 g/mol. Its IUPAC name is [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 137048706
• Molecular Formula: C47H50N4O11
• Molecular Weight: 846.93 g/mol
• Exact Mass: 846.35
• IUPAC Name: [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: COc1cc(C2c3cc4c(cc3C(OC(=O)N3CCN(Cc5ccc(-c6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6C)cc5)CC3)C3COC(=O)C23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C47H50N4O11/c1-24(2)29-17-32(35(53)20-34(29)52)43-40(25(3)48-49-43)27-9-7-26(8-10-27)21-50-11-13-51(14-12-50)47(55)62-44-31-19-37-36(60-23-61-37)18-30(31)41(42-33(44)22-59-46(42)54)28-15-38(56-4)45(58-6)39(16-28)57-5/h7-10,15-20,24,33,41-42,44,52-53H,11-14,21-23H2,1-6H3,(H,48,49)
• InChIKey: LYHSFXNQMCARPX-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 174.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.93
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (CID 137048706) is [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is COc1cc(C2c3cc4c(cc3C(OC(=O)N3CCN(Cc5ccc(-c6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6C)cc5)CC3)C3COC(=O)C23)OCO4)cc(OC)c1OC.

What is the InChIKey of [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is LYHSFXNQMCARPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N4O11/c1-24(2)29-17-32(35(53)20-34(29)52)43-40(25(3)48-49-43)27-9-7-26(8-10-27)21-50-11-13-51(14-12-50)47(55)62-44-31-19-37-36(60-23-61-37)18-30(31)41(42-33(44)22-59-46(42)54)28-15-38(56-4)45(58-6)39(16-28)57-5/h7-10,15-20,24,33,41-42,44,52-53H,11-14,21-23H2,1-6H3,(H,48,49).

What are the key properties of [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?

[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 846.93 g/mol, XLogP of 7.27, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 137048706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).