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

C35H38O10 — CID 74941626

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

[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate (PubChem CID 74941626) has the molecular formula C35H38O10 and a molecular weight of 618.68 g/mol. Its IUPAC name is [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate.

Molecular Properties

• Compound Name: [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
• PubChem CID: 74941626
• Molecular Formula: C35H38O10
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.25
• IUPAC Name: [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
• SMILES: CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C(OC(=O)c2ccccc2)C(C)C1C
• InChI: InChI=1S/C35H38O10/c1-9-18(2)34(36)44-28-19(3)20(4)29(45-35(37)21-13-11-10-12-14-21)23-16-25-31(43-17-42-25)33(41-8)27(23)26-22(28)15-24(38-5)30(39-6)32(26)40-7/h9-16,19-20,28-29H,17H2,1-8H3
• InChIKey: WIWSCDBGHIDPSY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate (CID 74941626) is [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate.

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

The canonical SMILES for [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate is CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C(OC(=O)c2ccccc2)C(C)C1C.

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

The InChIKey is WIWSCDBGHIDPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O10/c1-9-18(2)34(36)44-28-19(3)20(4)29(45-35(37)21-13-11-10-12-14-21)23-16-25-31(43-17-42-25)33(41-8)27(23)26-22(28)15-24(38-5)30(39-6)32(26)40-7/h9-16,19-20,28-29H,17H2,1-8H3.

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

[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate has a molecular weight of 618.68 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate is sourced from PubChem (CID 74941626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).