(1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one

C37H72O5Si2 — CID 135021872

About (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one

(1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one (PubChem CID 135021872) has the molecular formula C37H72O5Si2 and a molecular weight of 653.15 g/mol. Its IUPAC name is (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one.

Molecular Properties

• Compound Name: (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
• PubChem CID: 135021872
• Molecular Formula: C37H72O5Si2
• Molecular Weight: 653.15 g/mol
• Exact Mass: 652.49
• IUPAC Name: (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
• SMILES: C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C1)C[C@@H]2C
• InChI: InChI=1S/C37H72O5Si2/c1-14-20-31-24-27(5)23-30(8)35(42-44(15-2,16-3)17-4)34(41-43(12,13)37(9,10)11)26-32-25-29(7)33(39-32)22-19-18-21-28(6)36(38)40-31/h28-35H,5,14-26H2,1-4,6-13H3/t28-,29-,30+,31+,32+,33-,34-,35-/m0/s1
• InChIKey: ZYNHGDNDORTVBX-XPEYUREKSA-N
• XLogP: 10.85
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.15
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one?

The IUPAC name of (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one (CID 135021872) is (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one.

What is the SMILES notation for (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one?

The canonical SMILES for (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C1)C[C@@H]2C.

What is the InChIKey of (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one?

The InChIKey is ZYNHGDNDORTVBX-XPEYUREKSA-N. The full InChI is InChI=1S/C37H72O5Si2/c1-14-20-31-24-27(5)23-30(8)35(42-44(15-2,16-3)17-4)34(41-43(12,13)37(9,10)11)26-32-25-29(7)33(39-32)22-19-18-21-28(6)36(38)40-31/h28-35H,5,14-26H2,1-4,6-13H3/t28-,29-,30+,31+,32+,33-,34-,35-/m0/s1.

What are the key properties of (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one?

(1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one has a molecular weight of 653.15 g/mol, XLogP of 10.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one is sourced from PubChem (CID 135021872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).