(2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol

C39H64O5Si2 — CID 11273873

About (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol

(2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol (PubChem CID 11273873) has the molecular formula C39H64O5Si2 and a molecular weight of 669.11 g/mol. Its IUPAC name is (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol.

Molecular Properties

• Compound Name: (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol
• PubChem CID: 11273873
• Molecular Formula: C39H64O5Si2
• Molecular Weight: 669.11 g/mol
• Exact Mass: 668.43
• IUPAC Name: (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol
• SMILES: CC[Si](CC)(CC)O[C@H](CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@](C)(CC/C=C(\C)CO)OCOC
• InChI: InChI=1S/C39H64O5Si2/c1-11-45(12-2,13-3)44-37(39(9,42-32-41-10)29-20-21-34(5)31-40)27-26-33(4)28-30-43-46(38(6,7)8,35-22-16-14-17-23-35)36-24-18-15-19-25-36/h14-19,21-25,28,37,40H,11-13,20,26-27,29-32H2,1-10H3/b33-28+,34-21+/t37-,39+/m1/s1
• InChIKey: VJABYXYPALVMBK-MLIQFIKOSA-N
• XLogP: 8.78
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.11
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol?

The IUPAC name of (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol (CID 11273873) is (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol.

What is the SMILES notation for (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol?

The canonical SMILES for (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol is CC[Si](CC)(CC)O[C@H](CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@](C)(CC/C=C(\C)CO)OCOC.

What is the InChIKey of (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol?

The InChIKey is VJABYXYPALVMBK-MLIQFIKOSA-N. The full InChI is InChI=1S/C39H64O5Si2/c1-11-45(12-2,13-3)44-37(39(9,42-32-41-10)29-20-21-34(5)31-40)27-26-33(4)28-30-43-46(38(6,7)8,35-22-16-14-17-23-35)36-24-18-15-19-25-36/h14-19,21-25,28,37,40H,11-13,20,26-27,29-32H2,1-10H3/b33-28+,34-21+/t37-,39+/m1/s1.

What are the key properties of (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol?

(2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol has a molecular weight of 669.11 g/mol, XLogP of 8.78, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol is sourced from PubChem (CID 11273873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).