4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

C41H68O8Si2 — CID 11274174

About 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (PubChem CID 11274174) has the molecular formula C41H68O8Si2 and a molecular weight of 745.16 g/mol. Its IUPAC name is 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

Molecular Properties

• Compound Name: 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
• PubChem CID: 11274174
• Molecular Formula: C41H68O8Si2
• Molecular Weight: 745.16 g/mol
• Exact Mass: 744.45
• IUPAC Name: 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
• SMILES: CC1=CCO[C@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C/C=C/[C@H](CC(=O)C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O)O2)O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C41H68O8Si2/c1-30-24-25-46-34(27-30)22-23-38(49-51(11,12)41(6,7)8)37(43)20-14-19-36(48-50(9,10)40(3,4)5)29-32(42)26-31(2)28-35-18-13-16-33(47-35)17-15-21-39(44)45/h13-14,16,19,22-24,31,33-38,43H,17-18,20,25-29H2,1-12H3,(H,44,45)/b19-14+,23-22+/t31-,33-,34+,35-,36+,37-,38-/m0/s1
• InChIKey: SNMKAPJSDVYWLO-SKQNWBRJSA-N
• XLogP: 8.93
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.16
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?

The IUPAC name of 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (CID 11274174) is 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

What is the SMILES notation for 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?

The canonical SMILES for 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is CC1=CCO[C@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C/C=C/[C@H](CC(=O)C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O)O2)O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?

The InChIKey is SNMKAPJSDVYWLO-SKQNWBRJSA-N. The full InChI is InChI=1S/C41H68O8Si2/c1-30-24-25-46-34(27-30)22-23-38(49-51(11,12)41(6,7)8)37(43)20-14-19-36(48-50(9,10)40(3,4)5)29-32(42)26-31(2)28-35-18-13-16-33(47-35)17-15-21-39(44)45/h13-14,16,19,22-24,31,33-38,43H,17-18,20,25-29H2,1-12H3,(H,44,45)/b19-14+,23-22+/t31-,33-,34+,35-,36+,37-,38-/m0/s1.

What are the key properties of 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?

4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid has a molecular weight of 745.16 g/mol, XLogP of 8.93, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is sourced from PubChem (CID 11274174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).