(1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol

C20H40O3Si2 — CID 138968873

About (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol

(1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol (PubChem CID 138968873) has the molecular formula C20H40O3Si2 and a molecular weight of 384.71 g/mol. Its IUPAC name is (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol.

Molecular Properties

• Compound Name: (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol
• PubChem CID: 138968873
• Molecular Formula: C20H40O3Si2
• Molecular Weight: 384.71 g/mol
• Exact Mass: 384.25
• IUPAC Name: (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol
• SMILES: CC(C)(C)[Si](C)(C)OCC/C=C\C/C=C\C[C@H](O)[C@@H]1O[C@H]1[Si](C)(C)C
• InChI: InChI=1S/C20H40O3Si2/c1-20(2,3)25(7,8)22-16-14-12-10-9-11-13-15-17(21)18-19(23-18)24(4,5)6/h10-13,17-19,21H,9,14-16H2,1-8H3/b12-10-,13-11-/t17-,18-,19-/m0/s1
• InChIKey: MEEPDECQTLWHGB-SNWLFAPSSA-N
• XLogP: 5.30
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol?

The IUPAC name of (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol (CID 138968873) is (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol.

What is the SMILES notation for (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol?

The canonical SMILES for (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol is CC(C)(C)[Si](C)(C)OCC/C=C\C/C=C\C[C@H](O)[C@@H]1O[C@H]1[Si](C)(C)C.

What is the InChIKey of (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol?

The InChIKey is MEEPDECQTLWHGB-SNWLFAPSSA-N. The full InChI is InChI=1S/C20H40O3Si2/c1-20(2,3)25(7,8)22-16-14-12-10-9-11-13-15-17(21)18-19(23-18)24(4,5)6/h10-13,17-19,21H,9,14-16H2,1-8H3/b12-10-,13-11-/t17-,18-,19-/m0/s1.

What are the key properties of (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol?

(1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol has a molecular weight of 384.71 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol is sourced from PubChem (CID 138968873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).