7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C35H58O6Si — CID 91517633

About 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 91517633) has the molecular formula C35H58O6Si and a molecular weight of 602.93 g/mol. Its IUPAC name is 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

• Compound Name: 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
• PubChem CID: 91517633
• Molecular Formula: C35H58O6Si
• Molecular Weight: 602.93 g/mol
• Exact Mass: 602.40
• IUPAC Name: 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
• SMILES: C=C1CCCC2CC=CC(CC=CC(=O)OC(CC3COC(C)(C)O3)CC=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1)O2
• InChI: InChI=1S/C35H58O6Si/c1-25(2)42(26(3)4,27(5)6)41-32-20-12-19-31(23-33-24-37-35(8,9)40-33)39-34(36)21-13-18-30-17-11-16-29(38-30)15-10-14-28(7)22-32/h11-13,17,20-21,25-27,29-33H,7,10,14-16,18-19,22-24H2,1-6,8-9H3
• InChIKey: ZCJOFXJWSYEWRS-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.93
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?

The IUPAC name of 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 91517633) is 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

What is the SMILES notation for 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?

The canonical SMILES for 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CCCC2CC=CC(CC=CC(=O)OC(CC3COC(C)(C)O3)CC=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1)O2.

What is the InChIKey of 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?

The InChIKey is ZCJOFXJWSYEWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O6Si/c1-25(2)42(26(3)4,27(5)6)41-32-20-12-19-31(23-33-24-37-35(8,9)40-33)39-34(36)21-13-18-30-17-11-16-29(38-30)15-10-14-28(7)22-32/h11-13,17,20-21,25-27,29-33H,7,10,14-16,18-19,22-24H2,1-6,8-9H3.

What are the key properties of 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?

7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 602.93 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 91517633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).