(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-enal

C38H80O5Si3 — CID 56933720

About (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-enal

(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-enal (PubChem CID 56933720) has the molecular formula C38H80O5Si3 and a molecular weight of 701.31 g/mol. Its IUPAC name is (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-enal.

Molecular Properties

• Compound Name: (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-enal
• PubChem CID: 56933720
• Molecular Formula: C38H80O5Si3
• Molecular Weight: 701.31 g/mol
• Exact Mass: 700.53
• IUPAC Name: (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-enal
• SMILES: CC[Si](CC)(CC)O[C@@H](C/C=C/[C@@H](C[C@H](C)CC=O)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/C38H80O5Si3/c1-19-45(20-2,21-3)42-36(24-22-23-35(40-16)27-32(10)25-26-39)34(12)37(43-44(17,18)38(13,14)15)33(11)28-41-46(29(4)5,30(6)7)31(8)9/h22-23,26,29-37H,19-21,24-25,27-28H2,1-18H3/b23-22+/t32-,33+,34-,35+,36+,37+/m1/s1
• InChIKey: RZVVPLCLMQZDFC-JFJPNMPNSA-N
• XLogP: 11.81
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.31
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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-enal?

The IUPAC name of (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-enal (CID 56933720) is (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-enal.

What is the SMILES notation for (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-enal?

The canonical SMILES for (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-enal is CC[Si](CC)(CC)O[C@@H](C/C=C/[C@@H](C[C@H](C)CC=O)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 (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-enal?

The InChIKey is RZVVPLCLMQZDFC-JFJPNMPNSA-N. The full InChI is InChI=1S/C38H80O5Si3/c1-19-45(20-2,21-3)42-36(24-22-23-35(40-16)27-32(10)25-26-39)34(12)37(43-44(17,18)38(13,14)15)33(11)28-41-46(29(4)5,30(6)7)31(8)9/h22-23,26,29-37H,19-21,24-25,27-28H2,1-18H3/b23-22+/t32-,33+,34-,35+,36+,37+/m1/s1.

What are the key properties of (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-enal?

(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-enal has a molecular weight of 701.31 g/mol, XLogP of 11.81, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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-enal is sourced from PubChem (CID 56933720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).