(2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol

C29H38O3SSi — CID 10918039

About (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol

(2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol (PubChem CID 10918039) has the molecular formula C29H38O3SSi and a molecular weight of 494.77 g/mol. Its IUPAC name is (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol.

Molecular Properties

• Compound Name: (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol
• PubChem CID: 10918039
• Molecular Formula: C29H38O3SSi
• Molecular Weight: 494.77 g/mol
• Exact Mass: 494.23
• IUPAC Name: (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol
• SMILES: CC(C)(C)OC#CC#C/C=C\C#CC(C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1
• InChI: InChI=1S/C29H38O3SSi/c1-27(2,3)31-24-18-13-11-10-12-17-22-29(7,32-34(8,9)28(4,5)6)26(21-23-30)33-25-19-15-14-16-20-25/h10,12,14-16,19-21,30H,23H2,1-9H3/b12-10-,26-21-
• InChIKey: BSAPBEGCIYOMGZ-ILJWZRSDSA-N
• XLogP: 6.77
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.77
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol?

The IUPAC name of (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol (CID 10918039) is (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol.

What is the SMILES notation for (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol?

The canonical SMILES for (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol is CC(C)(C)OC#CC#C/C=C\C#CC(C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1.

What is the InChIKey of (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol?

The InChIKey is BSAPBEGCIYOMGZ-ILJWZRSDSA-N. The full InChI is InChI=1S/C29H38O3SSi/c1-27(2,3)31-24-18-13-11-10-12-17-22-29(7,32-34(8,9)28(4,5)6)26(21-23-30)33-25-19-15-14-16-20-25/h10,12,14-16,19-21,30H,23H2,1-9H3/b12-10-,26-21-.

What are the key properties of (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol?

(2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol has a molecular weight of 494.77 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,7Z)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-12-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanyldodeca-2,7-dien-5,9,11-triyn-1-ol is sourced from PubChem (CID 10918039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).