(E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol

C24H44O3Si2 — CID 11812172

About (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol

(E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol (PubChem CID 11812172) has the molecular formula C24H44O3Si2 and a molecular weight of 436.79 g/mol. Its IUPAC name is (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol.

Molecular Properties

• Compound Name: (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
• PubChem CID: 11812172
• Molecular Formula: C24H44O3Si2
• Molecular Weight: 436.79 g/mol
• Exact Mass: 436.28
• IUPAC Name: (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
• SMILES: CC[C@H]1O[C@@H]([C@@H](O)C/C=C/C#C[Si](C)(C)C)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H44O3Si2/c1-10-21-23(27-29(8,9)24(2,3)4)18-14-13-17-22(26-21)20(25)16-12-11-15-19-28(5,6)7/h11-14,20-23,25H,10,16-18H2,1-9H3/b12-11+,14-13-/t20-,21+,22+,23+/m0/s1
• InChIKey: AEAYTIFDAAZKPN-ZJQNZICHSA-N
• XLogP: 6.08
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.79
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol?

The IUPAC name of (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol (CID 11812172) is (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol.

What is the SMILES notation for (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol?

The canonical SMILES for (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol is CC[C@H]1O[C@@H]([C@@H](O)C/C=C/C#C[Si](C)(C)C)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol?

The InChIKey is AEAYTIFDAAZKPN-ZJQNZICHSA-N. The full InChI is InChI=1S/C24H44O3Si2/c1-10-21-23(27-29(8,9)24(2,3)4)18-14-13-17-22(26-21)20(25)16-12-11-15-19-28(5,6)7/h11-14,20-23,25H,10,16-18H2,1-9H3/b12-11+,14-13-/t20-,21+,22+,23+/m0/s1.

What are the key properties of (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol?

(E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol has a molecular weight of 436.79 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,1S)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol is sourced from PubChem (CID 11812172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).