[(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate

C57H100O12Si3 — CID 122228004

About [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate

[(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate (PubChem CID 122228004) has the molecular formula C57H100O12Si3 and a molecular weight of 1061.67 g/mol. Its IUPAC name is [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate.

Molecular Properties

• Compound Name: [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
• PubChem CID: 122228004
• Molecular Formula: C57H100O12Si3
• Molecular Weight: 1061.67 g/mol
• Exact Mass: 1060.65
• IUPAC Name: [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
• SMILES: C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(C)/C=C(\C)[C@H](O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12)[C@H](/C=C(\C)[C@H](CC=C)O[Si](C)(C)C(C)(C)C)CC)[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C57H100O12Si3/c1-27-30-43(36-61-70(21,22)54(10,11)12)51(59)62-45(41(9)68-71(23,24)55(13,14)15)33-32-38(6)34-40(8)46(42(29-3)35-39(7)44(31-28-2)69-72(25,26)56(16,17)18)63-52-48-47(64-53(60)65-48)49(57(19,20)67-52)66-50(58)37(4)5/h27-28,30,32,34-35,37,41-42,44-49,52H,1-2,29,31,33,36H2,3-26H3/b38-32+,39-35+,40-34+,43-30+/t41-,42+,44+,45+,46+,47-,48+,49+,52-/m1/s1
• InChIKey: ZLABDINNPOORJD-XXAHMUNQSA-N
• XLogP: 14.66
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.67
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?

The IUPAC name of [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate (CID 122228004) is [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate.

What is the SMILES notation for [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?

The canonical SMILES for [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate is C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C/C=C(C)/C=C(\C)[C@H](O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12)[C@H](/C=C(\C)[C@H](CC=C)O[Si](C)(C)C(C)(C)C)CC)[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?

The InChIKey is ZLABDINNPOORJD-XXAHMUNQSA-N. The full InChI is InChI=1S/C57H100O12Si3/c1-27-30-43(36-61-70(21,22)54(10,11)12)51(59)62-45(41(9)68-71(23,24)55(13,14)15)33-32-38(6)34-40(8)46(42(29-3)35-39(7)44(31-28-2)69-72(25,26)56(16,17)18)63-52-48-47(64-53(60)65-48)49(57(19,20)67-52)66-50(58)37(4)5/h27-28,30,32,34-35,37,41-42,44-49,52H,1-2,29,31,33,36H2,3-26H3/b38-32+,39-35+,40-34+,43-30+/t41-,42+,44+,45+,46+,47-,48+,49+,52-/m1/s1.

What are the key properties of [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate?

[(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate has a molecular weight of 1061.67 g/mol, XLogP of 14.66, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate is sourced from PubChem (CID 122228004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).