[(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate

C30H52O9SSi — CID 10675321

About [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate

[(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate (PubChem CID 10675321) has the molecular formula C30H52O9SSi and a molecular weight of 616.89 g/mol. Its IUPAC name is [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate
• PubChem CID: 10675321
• Molecular Formula: C30H52O9SSi
• Molecular Weight: 616.89 g/mol
• Exact Mass: 616.31
• IUPAC Name: [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate
• SMILES: C=C(C)[C@@H](CCC#CC(CC(C)(CC#CC(C)OS(C)(=O)=O)OCOC)OC(=O)OC)CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H52O9SSi/c1-24(2)26(19-21-37-41(11,12)29(4,5)6)17-13-14-18-27(38-28(31)35-9)22-30(7,36-23-34-8)20-15-16-25(3)39-40(10,32)33/h25-27H,1,13,17,19-23H2,2-12H3/t25?,26-,27?,30?/m0/s1
• InChIKey: QFZILPDOFWIKPG-ICDXKXKZSA-N
• XLogP: 6.05
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.89
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate?

The IUPAC name of [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate (CID 10675321) is [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate.

What is the SMILES notation for [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate?

The canonical SMILES for [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate is C=C(C)[C@@H](CCC#CC(CC(C)(CC#CC(C)OS(C)(=O)=O)OCOC)OC(=O)OC)CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate?

The InChIKey is QFZILPDOFWIKPG-ICDXKXKZSA-N. The full InChI is InChI=1S/C30H52O9SSi/c1-24(2)26(19-21-37-41(11,12)29(4,5)6)17-13-14-18-27(38-28(31)35-9)22-30(7,36-23-34-8)20-15-16-25(3)39-40(10,32)33/h25-27H,1,13,17,19-23H2,2-12H3/t25?,26-,27?,30?/m0/s1.

What are the key properties of [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate?

[(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate has a molecular weight of 616.89 g/mol, XLogP of 6.05, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxycarbonyloxy-6-(methoxymethoxy)-6,14-dimethylpentadec-14-en-3,9-diyn-2-yl] methanesulfonate is sourced from PubChem (CID 10675321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).