methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate

C39H82O6Si3 — CID 56933601

About methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate

methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate (PubChem CID 56933601) has the molecular formula C39H82O6Si3 and a molecular weight of 731.34 g/mol. Its IUPAC name is methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate.

Molecular Properties

• Compound Name: methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate
• PubChem CID: 56933601
• Molecular Formula: C39H82O6Si3
• Molecular Weight: 731.34 g/mol
• Exact Mass: 730.54
• IUPAC Name: methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate
• SMILES: CC[Si](CC)(CC)O[C@@H](C/C=C/[C@@H](C[C@H](C)CC(=O)OC)OC)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C39H82O6Si3/c1-20-47(21-2,22-3)44-36(25-23-24-35(41-16)26-32(10)27-37(40)42-17)34(12)38(45-46(18,19)39(13,14)15)33(11)28-43-48(29(4)5,30(6)7)31(8)9/h23-24,29-36,38H,20-22,25-28H2,1-19H3/b24-23+/t32-,33-,34+,35-,36-,38-/m0/s1
• InChIKey: KXFZJCKGVBSSNA-BHIOHFCSSA-N
• XLogP: 11.78
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.34
LogP ≤ 5	11.78
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate?

The IUPAC name of methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate (CID 56933601) is methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate.

What is the SMILES notation for methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate?

The canonical SMILES for methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate is CC[Si](CC)(CC)O[C@@H](C/C=C/[C@@H](C[C@H](C)CC(=O)OC)OC)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate?

The InChIKey is KXFZJCKGVBSSNA-BHIOHFCSSA-N. The full InChI is InChI=1S/C39H82O6Si3/c1-20-47(21-2,22-3)44-36(25-23-24-35(41-16)26-32(10)27-37(40)42-17)34(12)38(45-46(18,19)39(13,14)15)33(11)28-43-48(29(4)5,30(6)7)31(8)9/h23-24,29-36,38H,20-22,25-28H2,1-19H3/b24-23+/t32-,33-,34+,35-,36-,38-/m0/s1.

What are the key properties of methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate?

methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate has a molecular weight of 731.34 g/mol, XLogP of 11.78, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate is sourced from PubChem (CID 56933601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).