2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate

C38H70O10Si2 — CID 52916554

IUPAC2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H]2O[C@H]3C[C@@H](O)[C@H](CCOC(=O)C(C)(C)C)O[C@]3(C)C[C@@H]2O[C@@H]2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@@]12C
InChIInChI=1S/C38H70O10Si2/c1-15-49(16-2,17-3)48-32-31-27(22-37(13)29(44-31)20-24(39)25(45-37)18-19-41-33(40)34(4,5)6)43-30-21-26-28(46-38(30,32)14)23-42-50(47-26,35(7,8)9)36(10,11)12/h24-32,39H,15-23H2,1-14H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,37-,38-/m1/s1
InChIKeyQSLQEIIWFNHZFV-ANBSSIOKSA-N
MW743.14 g/mol
LogP7.20
Rot. Bonds8

About 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate

2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 52916554) has the molecular formula C38H70O10Si2 and a molecular weight of 743.14 g/mol. Its IUPAC name is 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate
PubChem CID52916554
Molecular FormulaC38H70O10Si2
Molecular Weight743.14 g/mol
Exact Mass742.45
IUPAC Name2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H]2O[C@H]3C[C@@H](O)[C@H](CCOC(=O)C(C)(C)C)O[C@]3(C)C[C@@H]2O[C@@H]2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@@]12C
InChIInChI=1S/C38H70O10Si2/c1-15-49(16-2,17-3)48-32-31-27(22-37(13)29(44-31)20-24(39)25(45-37)18-19-41-33(40)34(4,5)6)43-30-21-26-28(46-38(30,32)14)23-42-50(47-26,35(7,8)9)36(10,11)12/h24-32,39H,15-23H2,1-14H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,37-,38-/m1/s1
InChIKeyQSLQEIIWFNHZFV-ANBSSIOKSA-N
XLogP7.20
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.14
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1S,3R,8R,10S,14S)-6,6-ditert-butyl-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-one;sulfide
CID 158777004
3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate
CID 11250545
3-[(1S,3R,5S,10R,12S,14R,16S,17S,19S,21R)-7,7-ditert-butyl-17-hydroxy-14,16-dimethyl-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]propyl 2,2-dimethylpropanoate
CID 11570907
3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate
CID 11967133
3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 15785515
(1R,3R,5S,10R,12S,14R,16S,18R,19S,21S,22S)-19-[(2S)-4-hydroxybutan-2-yl]-7,7,12,21-tetramethyl-22-tri(propan-2-yl)silyloxy-2,6,8,11,15,20-hexaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-18-ol
CID 16120483

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate (CID 52916554) is 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate is CC[Si](CC)(CC)O[C@@H]1[C@H]2O[C@H]3C[C@@H](O)[C@H](CCOC(=O)C(C)(C)C)O[C@]3(C)C[C@@H]2O[C@@H]2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@@]12C.
What is the InChIKey of 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is QSLQEIIWFNHZFV-ANBSSIOKSA-N. The full InChI is InChI=1S/C38H70O10Si2/c1-15-49(16-2,17-3)48-32-31-27(22-37(13)29(44-31)20-24(39)25(45-37)18-19-41-33(40)34(4,5)6)43-30-21-26-28(46-38(30,32)14)23-42-50(47-26,35(7,8)9)36(10,11)12/h24-32,39H,15-23H2,1-14H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,37-,38-/m1/s1.
What are the key properties of 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate?
2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 743.14 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 52916554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).