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

C31H44O6SSi — CID 10507331

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

ethyl (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate (PubChem CID 10507331) has the molecular formula C31H44O6SSi and a molecular weight of 572.84 g/mol. Its IUPAC name is ethyl (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate.

Molecular Properties

• Compound Name: ethyl (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate
• PubChem CID: 10507331
• Molecular Formula: C31H44O6SSi
• Molecular Weight: 572.84 g/mol
• Exact Mass: 572.26
• IUPAC Name: ethyl (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate
• SMILES: CCOC(=O)CC[C@@H](C#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1)OCOC
• InChI: InChI=1S/C31H44O6SSi/c1-9-35-29(33)21-20-26(36-25-34-6)17-13-10-11-16-23-31(5,37-39(7,8)30(2,3)4)28(22-24-32)38-27-18-14-12-15-19-27/h10-12,14-15,18-19,22,26,32H,9,20-21,24-25H2,1-8H3/b11-10-,28-22-/t26-,31-/m1/s1
• InChIKey: NDEZDAMQCFXLLX-BFBHVSFXSA-N
• XLogP: 6.33
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.84
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of ethyl (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate (CID 10507331) is ethyl (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate.

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

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

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

The InChIKey is NDEZDAMQCFXLLX-BFBHVSFXSA-N. The full InChI is InChI=1S/C31H44O6SSi/c1-9-35-29(33)21-20-26(36-25-34-6)17-13-10-11-16-23-31(5,37-39(7,8)30(2,3)4)28(22-24-32)38-27-18-14-12-15-19-27/h10-12,14-15,18-19,22,26,32H,9,20-21,24-25H2,1-8H3/b11-10-,28-22-/t26-,31-/m1/s1.

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

ethyl (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate has a molecular weight of 572.84 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-4-(methoxymethoxy)-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate is sourced from PubChem (CID 10507331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).