(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol

C22H34O3Si — CID 10861692

About (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol

(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol (PubChem CID 10861692) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol.

Molecular Properties

• Compound Name: (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol
• PubChem CID: 10861692
• Molecular Formula: C22H34O3Si
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.23
• IUPAC Name: (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol
• SMILES: C=C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2C1O)CCC=C(C)C
• InChI: InChI=1S/C22H34O3Si/c1-15(2)10-9-11-16(3)12-13-17-14-18(20-21(24-20)19(17)23)25-26(7,8)22(4,5)6/h10,14,18-21,23H,3,9,11H2,1-2,4-8H3/t18-,19?,20+,21-/m1/s1
• InChIKey: YMLQHXBFYYVXJF-AQVYBEIESA-N
• XLogP: 4.75
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.60
LogP ≤ 5	4.75
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol?

The IUPAC name of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol (CID 10861692) is (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol.

What is the SMILES notation for (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol?

The canonical SMILES for (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol is C=C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2C1O)CCC=C(C)C.

What is the InChIKey of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol?

The InChIKey is YMLQHXBFYYVXJF-AQVYBEIESA-N. The full InChI is InChI=1S/C22H34O3Si/c1-15(2)10-9-11-16(3)12-13-17-14-18(20-21(24-20)19(17)23)25-26(7,8)22(4,5)6/h10,14,18-21,23H,3,9,11H2,1-2,4-8H3/t18-,19?,20+,21-/m1/s1.

What are the key properties of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol?

(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol has a molecular weight of 374.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol is sourced from PubChem (CID 10861692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).