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

C42H70O8Si2 — CID 90808714

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

4-[(2R,3S,6R)-2-[(10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (PubChem CID 90808714) has the molecular formula C42H70O8Si2 and a molecular weight of 759.19 g/mol. Its IUPAC name is 4-[(2R,3S,6R)-2-[(10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3S,6R)-2-[(10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
• PubChem CID: 90808714
• Molecular Formula: C42H70O8Si2
• Molecular Weight: 759.19 g/mol
• Exact Mass: 758.46
• IUPAC Name: 4-[(2R,3S,6R)-2-[(10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
• SMILES: C=C(CCC[C@H]1O[C@H](CC#CC(=O)O)C=C[C@@H]1OC)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
• InChI: InChI=1S/C42H70O8Si2/c1-31(17-14-21-39-38(46-9)26-23-33(48-39)18-16-22-40(44)45)30-35(49-51(10,11)41(3,4)5)19-15-20-36(43)37(50-52(12,13)42(6,7)8)25-24-34-29-32(2)27-28-47-34/h15,19,23-27,33-39,43H,1,14,17-18,20-21,28-30H2,2-13H3,(H,44,45)/t33-,34-,35?,36+,37+,38+,39-/m1/s1
• InChIKey: FOIXBIYWOYCIPN-WCCCMVNSSA-N
• XLogP: 9.30
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.19
LogP ≤ 5	9.30
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,3S,6R)-2-[(10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?

The IUPAC name of 4-[(2R,3S,6R)-2-[(10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (CID 90808714) is 4-[(2R,3S,6R)-2-[(10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

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

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

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

The InChIKey is FOIXBIYWOYCIPN-WCCCMVNSSA-N. The full InChI is InChI=1S/C42H70O8Si2/c1-31(17-14-21-39-38(46-9)26-23-33(48-39)18-16-22-40(44)45)30-35(49-51(10,11)41(3,4)5)19-15-20-36(43)37(50-52(12,13)42(6,7)8)25-24-34-29-32(2)27-28-47-34/h15,19,23-27,33-39,43H,1,14,17-18,20-21,28-30H2,2-13H3,(H,44,45)/t33-,34-,35?,36+,37+,38+,39-/m1/s1.

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

4-[(2R,3S,6R)-2-[(10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid has a molecular weight of 759.19 g/mol, XLogP of 9.30, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S,6R)-2-[(10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is sourced from PubChem (CID 90808714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).