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

C37H56O6Si — CID 90864726

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

11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 90864726) has the molecular formula C37H56O6Si and a molecular weight of 624.94 g/mol. Its IUPAC name is 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

• Compound Name: 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
• PubChem CID: 90864726
• Molecular Formula: C37H56O6Si
• Molecular Weight: 624.94 g/mol
• Exact Mass: 624.38
• IUPAC Name: 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
• SMILES: C=C1CCCC2CC=CC(CC#CC(=O)OC(CC(C=CC3CC(C)=CCO3)OC)CC=CC(O[Si](C)(C)C(C)(C)C)C1)O2
• InChI: InChI=1S/C37H56O6Si/c1-28-13-9-14-30-15-10-16-31(41-30)17-12-20-36(38)42-34(18-11-19-35(26-28)43-44(7,8)37(3,4)5)27-32(39-6)21-22-33-25-29(2)23-24-40-33/h10-11,16,19,21-23,30-35H,1,9,13-15,17-18,24-27H2,2-8H3
• InChIKey: VPODICKIZCUUAJ-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.94
LogP ≤ 5	8.17
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-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-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 90864726) is 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-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-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-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-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1CCCC2CC=CC(CC#CC(=O)OC(CC(C=CC3CC(C)=CCO3)OC)CC=CC(O[Si](C)(C)C(C)(C)C)C1)O2.

What is the InChIKey of 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?

The InChIKey is VPODICKIZCUUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O6Si/c1-28-13-9-14-30-15-10-16-31(41-30)17-12-20-36(38)42-34(18-11-19-35(26-28)43-44(7,8)37(3,4)5)27-32(39-6)21-22-33-25-29(2)23-24-40-33/h10-11,16,19,21-23,30-35H,1,9,13-15,17-18,24-27H2,2-8H3.

What are the key properties of 11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?

11-[tert-butyl(dimethyl)silyl]oxy-7-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 624.94 g/mol, XLogP of 8.17, 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-[2-methoxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 90864726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).