methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate

C28H26O9 — CID 75116656

About methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate

methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate (PubChem CID 75116656) has the molecular formula C28H26O9 and a molecular weight of 506.51 g/mol. Its IUPAC name is methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate.

Molecular Properties

• Compound Name: methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate
• PubChem CID: 75116656
• Molecular Formula: C28H26O9
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.16
• IUPAC Name: methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate
• SMILES: COC(=O)C1C(O)C2(O)c3c(cc4c(c3OC)OCO4)OC2(c2ccc(OC)cc2)C1c1ccccc1
• InChI: InChI=1S/C28H26O9/c1-32-17-11-9-16(10-12-17)28-21(15-7-5-4-6-8-15)20(26(30)34-3)25(29)27(28,31)22-18(37-28)13-19-23(24(22)33-2)36-14-35-19/h4-13,20-21,25,29,31H,14H2,1-3H3
• InChIKey: WMHYJLIVXJIYCQ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 112.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate?

The IUPAC name of methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate (CID 75116656) is methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate.

What is the SMILES notation for methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate?

The canonical SMILES for methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate is COC(=O)C1C(O)C2(O)c3c(cc4c(c3OC)OCO4)OC2(c2ccc(OC)cc2)C1c1ccccc1.

What is the InChIKey of methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate?

The InChIKey is WMHYJLIVXJIYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O9/c1-32-17-11-9-16(10-12-17)28-21(15-7-5-4-6-8-15)20(26(30)34-3)25(29)27(28,31)22-18(37-28)13-19-23(24(22)33-2)36-14-35-19/h4-13,20-21,25,29,31H,14H2,1-3H3.

What are the key properties of methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate?

methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate has a molecular weight of 506.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate is sourced from PubChem (CID 75116656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).