methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate

C22H30O4Si — CID 134977138

About methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate

methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate (PubChem CID 134977138) has the molecular formula C22H30O4Si and a molecular weight of 386.56 g/mol. Its IUPAC name is methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate
• PubChem CID: 134977138
• Molecular Formula: C22H30O4Si
• Molecular Weight: 386.56 g/mol
• Exact Mass: 386.19
• IUPAC Name: methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate
• SMILES: COC(=O)[C@@H]1C(OC)=C2CCC1C#C/C=C\C#C[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H30O4Si/c1-22(2,3)27(6,7)26-18-13-11-9-8-10-12-16-14-15-17(18)20(24-4)19(16)21(23)25-5/h8-9,16,18-19H,14-15H2,1-7H3/b9-8-/t16?,18-,19-/m0/s1
• InChIKey: SSPBOXBOQPSPJD-IKLXTFAYSA-N
• XLogP: 4.05
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate?

The IUPAC name of methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate (CID 134977138) is methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate.

What is the SMILES notation for methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate?

The canonical SMILES for methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate is COC(=O)[C@@H]1C(OC)=C2CCC1C#C/C=C\C#C[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate?

The InChIKey is SSPBOXBOQPSPJD-IKLXTFAYSA-N. The full InChI is InChI=1S/C22H30O4Si/c1-22(2,3)27(6,7)26-18-13-11-9-8-10-12-16-14-15-17(18)20(24-4)19(16)21(23)25-5/h8-9,16,18-19H,14-15H2,1-7H3/b9-8-/t16?,18-,19-/m0/s1.

What are the key properties of methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate?

methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate has a molecular weight of 386.56 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate is sourced from PubChem (CID 134977138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).