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

C36H42O10 — CID 56664002

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

(8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate (PubChem CID 56664002) has the molecular formula C36H42O10 and a molecular weight of 634.72 g/mol. Its IUPAC name is (8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate.

Molecular Properties

• Compound Name: (8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate
• PubChem CID: 56664002
• Molecular Formula: C36H42O10
• Molecular Weight: 634.72 g/mol
• Exact Mass: 634.28
• IUPAC Name: (8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate
• SMILES: CCCCCC(=O)OC1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C(C(=O)c2ccccc2)C(C)(O)C1C)OCO3
• InChI: InChI=1S/C36H42O10/c1-8-9-11-16-26(37)46-31-20(2)36(3,39)29(30(38)21-14-12-10-13-15-21)22-17-24(40-4)32(41-5)34(42-6)27(22)28-23(31)18-25-33(35(28)43-7)45-19-44-25/h10,12-15,17-18,20,29,31,39H,8-9,11,16,19H2,1-7H3
• InChIKey: UHZVOOFMWZABRC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.72
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate (CID 56664002) is (8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate.

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

The canonical SMILES for (8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate is CCCCCC(=O)OC1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C(C(=O)c2ccccc2)C(C)(O)C1C)OCO3.

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

The InChIKey is UHZVOOFMWZABRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O10/c1-8-9-11-16-26(37)46-31-20(2)36(3,39)29(30(38)21-14-12-10-13-15-21)22-17-24(40-4)32(41-5)34(42-6)27(22)28-23(31)18-25-33(35(28)43-7)45-19-44-25/h10,12-15,17-18,20,29,31,39H,8-9,11,16,19H2,1-7H3.

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

(8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate has a molecular weight of 634.72 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate is sourced from PubChem (CID 56664002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).