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

C42H70O7Si2 — CID 90734083

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

4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (PubChem CID 90734083) has the molecular formula C42H70O7Si2 and a molecular weight of 743.19 g/mol. Its IUPAC name is 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

Molecular Properties

• Compound Name: 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
• PubChem CID: 90734083
• Molecular Formula: C42H70O7Si2
• Molecular Weight: 743.19 g/mol
• Exact Mass: 742.47
• IUPAC Name: 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
• SMILES: C=C(CC(C=CC[C@H](O)[C@H](C=C[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1
• InChI: InChI=1S/C42H70O7Si2/c1-31-25-26-46-35(28-31)23-24-39(49-51(12,13)42(7,8)9)38(43)21-15-20-37(48-50(10,11)41(4,5)6)30-33(3)27-32(2)29-36-19-14-17-34(47-36)18-16-22-40(44)45/h14-15,17,20,23-25,32,34-39,43H,3,18-19,21,26-30H2,1-2,4-13H3,(H,44,45)/t32-,34-,35+,36-,37?,38-,39-/m0/s1
• InChIKey: ILIKZYUYYYRPAO-RLVDEGGDSA-N
• XLogP: 9.92
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.19
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (CID 90734083) is 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

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

The canonical SMILES for 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is C=C(CC(C=CC[C@H](O)[C@H](C=C[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1.

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

The InChIKey is ILIKZYUYYYRPAO-RLVDEGGDSA-N. The full InChI is InChI=1S/C42H70O7Si2/c1-31-25-26-46-35(28-31)23-24-39(49-51(12,13)42(7,8)9)38(43)21-15-20-37(48-50(10,11)41(4,5)6)30-33(3)27-32(2)29-36-19-14-17-34(47-36)18-16-22-40(44)45/h14-15,17,20,23-25,32,34-39,43H,3,18-19,21,26-30H2,1-2,4-13H3,(H,44,45)/t32-,34-,35+,36-,37?,38-,39-/m0/s1.

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

4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid has a molecular weight of 743.19 g/mol, XLogP of 9.92, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is sourced from PubChem (CID 90734083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).