(7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one

C26H32O3SSi — CID 10950475

About (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one

(7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one (PubChem CID 10950475) has the molecular formula C26H32O3SSi and a molecular weight of 452.69 g/mol. Its IUPAC name is (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one.

Molecular Properties

• Compound Name: (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one
• PubChem CID: 10950475
• Molecular Formula: C26H32O3SSi
• Molecular Weight: 452.69 g/mol
• Exact Mass: 452.18
• IUPAC Name: (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one
• SMILES: CC1(O[Si](C)(C)C(C)(C)C)C#C/C=C\C#CCCC(=O)OC/C=C/1Sc1ccccc1
• InChI: InChI=1S/C26H32O3SSi/c1-25(2,3)31(5,6)29-26(4)20-15-10-8-7-9-14-18-24(27)28-21-19-23(26)30-22-16-12-11-13-17-22/h8,10-13,16-17,19H,14,18,21H2,1-6H3/b10-8-,23-19-
• InChIKey: GBVXGQHVBGUDPT-VFUMFWQXSA-N
• XLogP: 6.34
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.69
LogP ≤ 5	6.34
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 (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one?

The IUPAC name of (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one (CID 10950475) is (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one.

What is the SMILES notation for (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one?

The canonical SMILES for (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one is CC1(O[Si](C)(C)C(C)(C)C)C#C/C=C\C#CCCC(=O)OC/C=C/1Sc1ccccc1.

What is the InChIKey of (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one?

The InChIKey is GBVXGQHVBGUDPT-VFUMFWQXSA-N. The full InChI is InChI=1S/C26H32O3SSi/c1-25(2,3)31(5,6)29-26(4)20-15-10-8-7-9-14-18-24(27)28-21-19-23(26)30-22-16-12-11-13-17-22/h8,10-13,16-17,19H,14,18,21H2,1-6H3/b10-8-,23-19-.

What are the key properties of (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one?

(7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one has a molecular weight of 452.69 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-11-methyl-12-phenylsulfanyl-1-oxacyclotetradeca-7,12-dien-5,9-diyn-2-one is sourced from PubChem (CID 10950475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).