(3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate

C29H30O10 — CID 74412908

About (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate

(3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate (PubChem CID 74412908) has the molecular formula C29H30O10 and a molecular weight of 538.55 g/mol. Its IUPAC name is (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate.

Molecular Properties

• Compound Name: (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate
• PubChem CID: 74412908
• Molecular Formula: C29H30O10
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.18
• IUPAC Name: (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate
• SMILES: COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C(O)C(C)C(C)(O)C2OC(=O)c1ccccc1
• InChI: InChI=1S/C29H30O10/c1-14-22(30)16-11-19-25(38-13-37-19)26(36-5)21(16)20-17(12-18(34-3)24(35-4)23(20)31)27(29(14,2)33)39-28(32)15-9-7-6-8-10-15/h6-12,14,22,27,30-31,33H,13H2,1-5H3
• InChIKey: KPIZSPPLKVFPIO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 133.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate?

The IUPAC name of (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate (CID 74412908) is (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate.

What is the SMILES notation for (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate?

The canonical SMILES for (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate is COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C(O)C(C)C(C)(O)C2OC(=O)c1ccccc1.

What is the InChIKey of (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate?

The InChIKey is KPIZSPPLKVFPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O10/c1-14-22(30)16-11-19-25(38-13-37-19)26(36-5)21(16)20-17(12-18(34-3)24(35-4)23(20)31)27(29(14,2)33)39-28(32)15-9-7-6-8-10-15/h6-12,14,22,27,30-31,33H,13H2,1-5H3.

What are the key properties of (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate?

(3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate has a molecular weight of 538.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate is sourced from PubChem (CID 74412908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).