7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C35H58O6Si — CID 68709639

IUPAC7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(C)CC2CC=CC(CC=CC(=O)OC(C3COC(C)(C)O3)CC=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1)O2
InChIInChI=1S/C35H58O6Si/c1-24(2)42(25(3)4,26(5)6)41-31-17-12-18-32(33-23-37-35(9,10)40-33)39-34(36)19-13-15-29-14-11-16-30(38-29)21-27(7)20-28(8)22-31/h11-14,17,19,24-27,29-33H,8,15-16,18,20-23H2,1-7,9-10H3
InChIKeyWGWMXQSPJSLIJM-UHFFFAOYSA-N
MW602.93 g/mol
LogP8.59
Rot. Bonds6

About 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-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)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 68709639) 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)-15-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 Name7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID68709639
Molecular FormulaC35H58O6Si
Molecular Weight602.93 g/mol
Exact Mass602.40
IUPAC Name7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(C)CC2CC=CC(CC=CC(=O)OC(C3COC(C)(C)O3)CC=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1)O2
InChIInChI=1S/C35H58O6Si/c1-24(2)42(25(3)4,26(5)6)41-31-17-12-18-32(33-23-37-35(9,10)40-33)39-34(36)19-13-15-29-14-11-16-30(38-29)21-27(7)20-28(8)22-31/h11-14,17,19,24-27,29-33H,8,15-16,18,20-23H2,1-7,9-10H3
InChIKeyWGWMXQSPJSLIJM-UHFFFAOYSA-N
XLogP8.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-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)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 68709639) is 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-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)-15-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)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CC(C)CC2CC=CC(CC=CC(=O)OC(C3COC(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)-15-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 WGWMXQSPJSLIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O6Si/c1-24(2)42(25(3)4,26(5)6)41-31-17-12-18-32(33-23-37-35(9,10)40-33)39-34(36)19-13-15-29-14-11-16-30(38-29)21-27(7)20-28(8)22-31/h11-14,17,19,24-27,29-33H,8,15-16,18,20-23H2,1-7,9-10H3.
What are the key properties of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-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)-15-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 8.59, 6 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)-15-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 68709639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).