11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

C42H68O6Si2 — CID 73091249

IUPAC11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC(C)CC2CC=CC(CC#CC(=O)OC(C(C=CC3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)CC=CC(O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C42H68O6Si2/c1-31-25-26-44-35(28-31)23-24-39(48-50(12,13)42(7,8)9)38-21-15-20-37(47-49(10,11)41(4,5)6)30-33(3)27-32(2)29-36-19-14-17-34(45-36)18-16-22-40(43)46-38/h14-15,17,20,23-25,32,34-39H,3,18-19,21,26-30H2,1-2,4-13H3
InChIKeyPXPGUHQBACIYDV-UHFFFAOYSA-N
MW725.17 g/mol
LogP10.40
Rot. Bonds7

About 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 73091249) has the molecular formula C42H68O6Si2 and a molecular weight of 725.17 g/mol. Its IUPAC name is 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID73091249
Molecular FormulaC42H68O6Si2
Molecular Weight725.17 g/mol
Exact Mass724.46
IUPAC Name11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC(C)CC2CC=CC(CC#CC(=O)OC(C(C=CC3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)CC=CC(O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C42H68O6Si2/c1-31-25-26-44-35(28-31)23-24-39(48-50(12,13)42(7,8)9)38-21-15-20-37(47-49(10,11)41(4,5)6)30-33(3)27-32(2)29-36-19-14-17-34(45-36)18-16-22-40(43)46-38/h14-15,17,20,23-25,32,34-39H,3,18-19,21,26-30H2,1-2,4-13H3
InChIKeyPXPGUHQBACIYDV-UHFFFAOYSA-N
XLogP10.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.17
LogP ≤ 510.40
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'}

Analyze 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 73091249) is 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.
What is the SMILES notation for 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1CC(C)CC2CC=CC(CC#CC(=O)OC(C(C=CC3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)CC=CC(O[Si](C)(C)C(C)(C)C)C1)O2.
What is the InChIKey of 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is PXPGUHQBACIYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68O6Si2/c1-31-25-26-44-35(28-31)23-24-39(48-50(12,13)42(7,8)9)38-21-15-20-37(47-49(10,11)41(4,5)6)30-33(3)27-32(2)29-36-19-14-17-34(45-36)18-16-22-40(43)46-38/h14-15,17,20,23-25,32,34-39H,3,18-19,21,26-30H2,1-2,4-13H3.
What are the key properties of 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 725.17 g/mol, XLogP of 10.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[tert-butyl(dimethyl)silyl]oxy-7-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 73091249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).