7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol

C25H44O4Si — CID 42615571

About 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol

7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol (PubChem CID 42615571) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol.

Molecular Properties

• Compound Name: 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol
• PubChem CID: 42615571
• Molecular Formula: C25H44O4Si
• Molecular Weight: 436.71 g/mol
• Exact Mass: 436.30
• IUPAC Name: 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol
• SMILES: C=C(C)[C@@H]1CC(C)=C[C@@H](OCOC)C1C(C)C(O)C#CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H44O4Si/c1-18(2)21-15-19(3)16-23(28-17-27-8)24(21)20(4)22(26)13-11-12-14-29-30(9,10)25(5,6)7/h16,20-24,26H,1,12,14-15,17H2,2-10H3/t20?,21-,22?,23+,24?/m0/s1
• InChIKey: KZQFYAVWZDCEEF-WGYJMWGMSA-N
• XLogP: 5.55
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol?

The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol (CID 42615571) is 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol.

What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol?

The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol is C=C(C)[C@@H]1CC(C)=C[C@@H](OCOC)C1C(C)C(O)C#CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol?

The InChIKey is KZQFYAVWZDCEEF-WGYJMWGMSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-18(2)21-15-19(3)16-23(28-17-27-8)24(21)20(4)22(26)13-11-12-14-29-30(9,10)25(5,6)7/h16,20-24,26H,1,12,14-15,17H2,2-10H3/t20?,21-,22?,23+,24?/m0/s1.

What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol?

7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol has a molecular weight of 436.71 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol is sourced from PubChem (CID 42615571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).