(4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid

C29H40O6SSi — CID 10768914

About (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid

(4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid (PubChem CID 10768914) has the molecular formula C29H40O6SSi and a molecular weight of 544.79 g/mol. Its IUPAC name is (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid.

Molecular Properties

• Compound Name: (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid
• PubChem CID: 10768914
• Molecular Formula: C29H40O6SSi
• Molecular Weight: 544.79 g/mol
• Exact Mass: 544.23
• IUPAC Name: (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid
• SMILES: COCO[C@H](C#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C29H40O6SSi/c1-28(2,3)37(6,7)35-29(4,26(20-22-30)36-25-16-12-10-13-17-25)21-14-9-8-11-15-24(34-23-33-5)18-19-27(31)32/h8-10,12-13,16-17,20,24,30H,18-19,22-23H2,1-7H3,(H,31,32)/b9-8-,26-20-/t24-,29-/m1/s1
• InChIKey: SNPQHEVRZQDGHU-OCAGZWGHSA-N
• XLogP: 5.85
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.79
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid?

The IUPAC name of (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid (CID 10768914) is (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid.

What is the SMILES notation for (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid?

The canonical SMILES for (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid is COCO[C@H](C#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1)CCC(=O)O.

What is the InChIKey of (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid?

The InChIKey is SNPQHEVRZQDGHU-OCAGZWGHSA-N. The full InChI is InChI=1S/C29H40O6SSi/c1-28(2,3)37(6,7)35-29(4,26(20-22-30)36-25-16-12-10-13-17-25)21-14-9-8-11-15-24(34-23-33-5)18-19-27(31)32/h8-10,12-13,16-17,20,24,30H,18-19,22-23H2,1-7H3,(H,31,32)/b9-8-,26-20-/t24-,29-/m1/s1.

What are the key properties of (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid?

(4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid has a molecular weight of 544.79 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoic acid is sourced from PubChem (CID 10768914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).