[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate

C44H84O9Si3 — CID 11556925

IUPAC[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H]([C@H](OC(=O)C(C)(C)C)[C@H](C)C#C[Si](C)(C)C)[C@@H]1CC[C@H](CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C44H84O9Si3/c1-32(28-29-54(15,16)17)37(51-40(46)42(5,6)7)38(49-31-47-14)35-27-26-33(50-35)24-22-23-25-34(52-55(18,19)43(8,9)10)36(30-48-39(45)41(2,3)4)53-56(20,21)44(11,12)13/h23,25,32-38H,22,24,26-27,30-31H2,1-21H3/b25-23+/t32-,33+,34-,35+,36-,37-,38-/m1/s1
InChIKeyZZAITFNOESZTSS-PBAMBNPASA-N
MW841.40 g/mol
LogP10.70
Rot. Bonds18

About [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate

[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate (PubChem CID 11556925) has the molecular formula C44H84O9Si3 and a molecular weight of 841.40 g/mol. Its IUPAC name is [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate
PubChem CID11556925
Molecular FormulaC44H84O9Si3
Molecular Weight841.40 g/mol
Exact Mass840.54
IUPAC Name[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H]([C@H](OC(=O)C(C)(C)C)[C@H](C)C#C[Si](C)(C)C)[C@@H]1CC[C@H](CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C44H84O9Si3/c1-32(28-29-54(15,16)17)37(51-40(46)42(5,6)7)38(49-31-47-14)35-27-26-33(50-35)24-22-23-25-34(52-55(18,19)43(8,9)10)36(30-48-39(45)41(2,3)4)53-56(20,21)44(11,12)13/h23,25,32-38H,22,24,26-27,30-31H2,1-21H3/b25-23+/t32-,33+,34-,35+,36-,37-,38-/m1/s1
InChIKeyZZAITFNOESZTSS-PBAMBNPASA-N
XLogP10.70
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.40
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 11158287
[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate
CID 15953637
(1S,4E,6R,10R,11E,13E,15S,18R,19R,20S)-8,8,15-trimethyl-18-[(2R)-pent-4-yn-2-yl]-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15984616
[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2S,3E)-2-methylhexa-3,5-dienoate
CID 102157943
ethyl (2E,4R,6S,7S,8Z,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 134982282
(1R,2E,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 58714754
(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 91538996
(9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 140520595
ethyl (2E,4R,6S,7S,8E,12S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 12164702
(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-8,8,15-trimethyl-18-[(2R)-pent-4-yn-2-yl]-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15953638
(2Z)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 21061809
[(2S,3S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-3-(methoxymethoxy)-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate
CID 44603581

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate (CID 11556925) is [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate is COCO[C@@H]([C@H](OC(=O)C(C)(C)C)[C@H](C)C#C[Si](C)(C)C)[C@@H]1CC[C@H](CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is ZZAITFNOESZTSS-PBAMBNPASA-N. The full InChI is InChI=1S/C44H84O9Si3/c1-32(28-29-54(15,16)17)37(51-40(46)42(5,6)7)38(49-31-47-14)35-27-26-33(50-35)24-22-23-25-34(52-55(18,19)43(8,9)10)36(30-48-39(45)41(2,3)4)53-56(20,21)44(11,12)13/h23,25,32-38H,22,24,26-27,30-31H2,1-21H3/b25-23+/t32-,33+,34-,35+,36-,37-,38-/m1/s1.
What are the key properties of [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate?
[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 841.40 g/mol, XLogP of 10.70, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11556925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).