[(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane

C39H72O4Si2 — CID 11490772

About [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane

[(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane (PubChem CID 11490772) has the molecular formula C39H72O4Si2 and a molecular weight of 661.17 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane
• PubChem CID: 11490772
• Molecular Formula: C39H72O4Si2
• Molecular Weight: 661.17 g/mol
• Exact Mass: 660.50
• IUPAC Name: [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane
• SMILES: CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC)O1
• InChI: InChI=1S/C39H72O4Si2/c1-17-31(5)37(43-45(15,16)39(8,9)10)33(7)38(42-44(12,13)14)32(6)27-29(3)21-19-22-30(4)28-34(18-2)25-26-35-23-20-24-36(40-11)41-35/h19-21,24-28,30-33,35-38H,17-18,22-23H2,1-16H3/b21-19+,26-25+,29-27+,34-28-/t30-,31+,32-,33+,35-,36-,37-,38+/m1/s1
• InChIKey: YLUSIVAGUNKUMO-NTZHFMLJSA-N
• XLogP: 11.65
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.17
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane (CID 11490772) is [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC)O1.

What is the InChIKey of [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane?

The InChIKey is YLUSIVAGUNKUMO-NTZHFMLJSA-N. The full InChI is InChI=1S/C39H72O4Si2/c1-17-31(5)37(43-45(15,16)39(8,9)10)33(7)38(42-44(12,13)14)32(6)27-29(3)21-19-22-30(4)28-34(18-2)25-26-35-23-20-24-36(40-11)41-35/h19-21,24-28,30-33,35-38H,17-18,22-23H2,1-16H3/b21-19+,26-25+,29-27+,34-28-/t30-,31+,32-,33+,35-,36-,37-,38+/m1/s1.

What are the key properties of [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane?

[(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane has a molecular weight of 661.17 g/mol, XLogP of 11.65, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-14-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-2,4,6,10-tetramethyl-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11490772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).