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

C35H56O6Si — CID 173103586

IUPAC7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC(C)CC2CC=CC(C(C)C)(O2)C(C(C)C)(C(C)C)C#CC(=O)OC(C2COC(C)(C)O2)CC=CC(O[SiH3])C1
InChIInChI=1S/C35H56O6Si/c1-23(2)34(24(3)4)18-16-32(36)38-30(31-22-37-33(9,10)40-31)15-11-13-29(41-42)21-27(8)19-26(7)20-28-14-12-17-35(34,39-28)25(5)6/h11-13,17,23-26,28-31H,8,14-15,19-22H2,1-7,9-10,42H3
InChIKeyHLUGYEKYCFCYAA-UHFFFAOYSA-N
MW600.91 g/mol
LogP6.08
Rot. Bonds5

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

7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 173103586) has the molecular formula C35H56O6Si and a molecular weight of 600.91 g/mol. Its IUPAC name is 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID173103586
Molecular FormulaC35H56O6Si
Molecular Weight600.91 g/mol
Exact Mass600.38
IUPAC Name7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC(C)CC2CC=CC(C(C)C)(O2)C(C(C)C)(C(C)C)C#CC(=O)OC(C2COC(C)(C)O2)CC=CC(O[SiH3])C1
InChIInChI=1S/C35H56O6Si/c1-23(2)34(24(3)4)18-16-32(36)38-30(31-22-37-33(9,10)40-31)15-11-13-29(41-42)21-27(8)19-26(7)20-28-14-12-17-35(34,39-28)25(5)6/h11-13,17,23-26,28-31H,8,14-15,19-22H2,1-7,9-10,42H3
InChIKeyHLUGYEKYCFCYAA-UHFFFAOYSA-N
XLogP6.08
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 56.08
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 173103586) is 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.
What is the SMILES notation for 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1CC(C)CC2CC=CC(C(C)C)(O2)C(C(C)C)(C(C)C)C#CC(=O)OC(C2COC(C)(C)O2)CC=CC(O[SiH3])C1.
What is the InChIKey of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is HLUGYEKYCFCYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O6Si/c1-23(2)34(24(3)4)18-16-32(36)38-30(31-22-37-33(9,10)40-31)15-11-13-29(41-42)21-27(8)19-26(7)20-28-14-12-17-35(34,39-28)25(5)6/h11-13,17,23-26,28-31H,8,14-15,19-22H2,1-7,9-10,42H3.
What are the key properties of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 600.91 g/mol, XLogP of 6.08, 5 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-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 173103586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).