3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid

C34H66O8Si3 — CID 11657662

IUPAC3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C[C@H]3O[C@@H](CCC(=O)O)[C@](C)(O[Si](C)(C)C)C[C@]3(C)O[C@@H]2C=C[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O8Si3/c1-30(2,3)44(13,14)37-22-28-32(7,42-45(15,16)31(4,5)6)20-19-24-25(38-28)21-27-33(8,40-24)23-34(9,41-43(10,11)12)26(39-27)17-18-29(35)36/h19-20,24-28H,17-18,21-23H2,1-16H3,(H,35,36)/t24-,25+,26+,27-,28-,32+,33+,34-/m1/s1
InChIKeyYBWABEPSQWYWSA-WUKXGIGZSA-N
MW687.15 g/mol
LogP8.29
Rot. Bonds10

About 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid

3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid (PubChem CID 11657662) has the molecular formula C34H66O8Si3 and a molecular weight of 687.15 g/mol. Its IUPAC name is 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid
PubChem CID11657662
Molecular FormulaC34H66O8Si3
Molecular Weight687.15 g/mol
Exact Mass686.41
IUPAC Name3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C[C@H]3O[C@@H](CCC(=O)O)[C@](C)(O[Si](C)(C)C)C[C@]3(C)O[C@@H]2C=C[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O8Si3/c1-30(2,3)44(13,14)37-22-28-32(7,42-45(15,16)31(4,5)6)20-19-24-25(38-28)21-27-33(8,40-24)23-34(9,41-43(10,11)12)26(39-27)17-18-29(35)36/h19-20,24-28H,17-18,21-23H2,1-16H3,(H,35,36)/t24-,25+,26+,27-,28-,32+,33+,34-/m1/s1
InChIKeyYBWABEPSQWYWSA-WUKXGIGZSA-N
XLogP8.29
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.15
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid with MolForge

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Related Compounds

methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate
CID 157697332
methyl 2-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate
CID 158765177
methyl 2-[(3R,4R,5R)-2-[[(2R,4R)-6-[2-[(2S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate
CID 158765179
methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate
CID 158918540
[(2R,4R,6R)-1-[(2S,3S,4R)-3-[3-[(2S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-6-hydroxy-4-methyl-3-methylidene-8-(3-methylidene-5-propyloxolan-2-yl)octan-2-yl] acetate
CID 173792333
[(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate
CID 11498272
3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanal
CID 11693209
(2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid
CID 25137605
[(2S,3R,4R,5S,6R)-6-[(1S,2R)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,4,6-trimethyl-5-triethylsilyloxyoxan-3-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 25137606
[(2S,3R,4R,4aS,7R,8S,8aR)-8-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (E,4S)-4-triethylsilyloxydec-2-enoate
CID 44138321
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (E,4S)-4-triethylsilyloxydec-2-enoate
CID 44138322
tri(propan-2-yl)silyl 2-[(2R,4S,6R,8R,10S)-10-acetyloxy-2-[(Z)-4-hydroxybut-1-enyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 101501380

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid?
The IUPAC name of 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid (CID 11657662) is 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid?
The canonical SMILES for 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C[C@H]3O[C@@H](CCC(=O)O)[C@](C)(O[Si](C)(C)C)C[C@]3(C)O[C@@H]2C=C[C@]1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid?
The InChIKey is YBWABEPSQWYWSA-WUKXGIGZSA-N. The full InChI is InChI=1S/C34H66O8Si3/c1-30(2,3)44(13,14)37-22-28-32(7,42-45(15,16)31(4,5)6)20-19-24-25(38-28)21-27-33(8,40-24)23-34(9,41-43(10,11)12)26(39-27)17-18-29(35)36/h19-20,24-28H,17-18,21-23H2,1-16H3,(H,35,36)/t24-,25+,26+,27-,28-,32+,33+,34-/m1/s1.
What are the key properties of 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid?
3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid has a molecular weight of 687.15 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-6-yl]propanoic acid is sourced from PubChem (CID 11657662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).