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

C34H62O8Si2 — CID 52916672

IUPAC2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol
SMILESC=C1C[C@@H]2O[C@H]3[C@H](C[C@@]2(C)O[C@H]1CCO)O[C@@H]1C[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@@]1(C)[C@@H]3O[Si](CC)(CC)CC
InChIInChI=1S/C34H62O8Si2/c1-13-43(14-2,15-3)42-30-29-25(20-33(11)27(38-29)18-22(4)23(39-33)16-17-35)37-28-19-24-26(40-34(28,30)12)21-36-44(41-24,31(5,6)7)32(8,9)10/h23-30,35H,4,13-21H2,1-3,5-12H3/t23-,24-,25-,26+,27-,28+,29-,30+,33+,34+/m0/s1
InChIKeyWJJPLYXIBGMYFW-ATRXZDKDSA-N
MW655.03 g/mol
LogP6.79
Rot. Bonds7

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

2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol (PubChem CID 52916672) has the molecular formula C34H62O8Si2 and a molecular weight of 655.03 g/mol. Its IUPAC name is 2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol
PubChem CID52916672
Molecular FormulaC34H62O8Si2
Molecular Weight655.03 g/mol
Exact Mass654.40
IUPAC Name2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol
SMILESC=C1C[C@@H]2O[C@H]3[C@H](C[C@@]2(C)O[C@H]1CCO)O[C@@H]1C[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@@]1(C)[C@@H]3O[Si](CC)(CC)CC
InChIInChI=1S/C34H62O8Si2/c1-13-43(14-2,15-3)42-30-29-25(20-33(11)27(38-29)18-22(4)23(39-33)16-17-35)37-28-19-24-26(40-34(28,30)12)21-36-44(41-24,31(5,6)7)32(8,9)10/h23-30,35H,4,13-21H2,1-3,5-12H3/t23-,24-,25-,26+,27-,28+,29-,30+,33+,34+/m0/s1
InChIKeyWJJPLYXIBGMYFW-ATRXZDKDSA-N
XLogP6.79
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.03
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol?
The IUPAC name of 2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol (CID 52916672) is 2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol.
What is the SMILES notation for 2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol?
The canonical SMILES for 2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol is C=C1C[C@@H]2O[C@H]3[C@H](C[C@@]2(C)O[C@H]1CCO)O[C@@H]1C[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@@]1(C)[C@@H]3O[Si](CC)(CC)CC.
What is the InChIKey of 2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol?
The InChIKey is WJJPLYXIBGMYFW-ATRXZDKDSA-N. The full InChI is InChI=1S/C34H62O8Si2/c1-13-43(14-2,15-3)42-30-29-25(20-33(11)27(38-29)18-22(4)23(39-33)16-17-35)37-28-19-24-26(40-34(28,30)12)21-36-44(41-24,31(5,6)7)32(8,9)10/h23-30,35H,4,13-21H2,1-3,5-12H3/t23-,24-,25-,26+,27-,28+,29-,30+,33+,34+/m0/s1.
What are the key properties of 2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol?
2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol has a molecular weight of 655.03 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,5S,10R,12R,13R,14S,16S,19S,21R)-7,7-ditert-butyl-12,21-dimethyl-18-methylidene-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethanol is sourced from PubChem (CID 52916672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).