1-[(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]propan-2-ol

C35H64O8Si2 — CID 52916673

IUPAC1-[(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]propan-2-ol
SMILESC=C1C[C@@H]2O[C@H]3[C@H](C[C@@]2(C)O[C@H]1CC(C)O)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/C35H64O8Si2/c1-14-44(15-2,16-3)43-31-30-26(20-34(12)28(39-30)17-22(4)24(40-34)18-23(5)36)38-29-19-25-27(41-35(29,31)13)21-37-45(42-25,32(6,7)8)33(9,10)11/h23-31,36H,4,14-21H2,1-3,5-13H3/t23?,24-,25-,26-,27+,28-,29+,30-,31+,34+,35+/m0/s1
InChIKeyBRBCOYCBPLOMEV-DXZWHEKCSA-N
MW669.06 g/mol
LogP7.18
Rot. Bonds7

About 1-[(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]propan-2-ol

1-[(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]propan-2-ol (PubChem CID 52916673) has the molecular formula C35H64O8Si2 and a molecular weight of 669.06 g/mol. Its IUPAC name is 1-[(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]propan-2-ol.

Molecular Properties

Compound Name1-[(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]propan-2-ol
PubChem CID52916673
Molecular FormulaC35H64O8Si2
Molecular Weight669.06 g/mol
Exact Mass668.41
IUPAC Name1-[(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]propan-2-ol
SMILESC=C1C[C@@H]2O[C@H]3[C@H](C[C@@]2(C)O[C@H]1CC(C)O)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/C35H64O8Si2/c1-14-44(15-2,16-3)43-31-30-26(20-34(12)28(39-30)17-22(4)24(40-34)18-23(5)36)38-29-19-25-27(41-35(29,31)13)21-37-45(42-25,32(6,7)8)33(9,10)11/h23-31,36H,4,14-21H2,1-3,5-13H3/t23?,24-,25-,26-,27+,28-,29+,30-,31+,34+,35+/m0/s1
InChIKeyBRBCOYCBPLOMEV-DXZWHEKCSA-N
XLogP7.18
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.06
LogP ≤ 57.18
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 1-[(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]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]propan-2-ol?
The IUPAC name of 1-[(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]propan-2-ol (CID 52916673) is 1-[(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]propan-2-ol.
What is the SMILES notation for 1-[(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]propan-2-ol?
The canonical SMILES for 1-[(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]propan-2-ol is C=C1C[C@@H]2O[C@H]3[C@H](C[C@@]2(C)O[C@H]1CC(C)O)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 1-[(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]propan-2-ol?
The InChIKey is BRBCOYCBPLOMEV-DXZWHEKCSA-N. The full InChI is InChI=1S/C35H64O8Si2/c1-14-44(15-2,16-3)43-31-30-26(20-34(12)28(39-30)17-22(4)24(40-34)18-23(5)36)38-29-19-25-27(41-35(29,31)13)21-37-45(42-25,32(6,7)8)33(9,10)11/h23-31,36H,4,14-21H2,1-3,5-13H3/t23?,24-,25-,26-,27+,28-,29+,30-,31+,34+,35+/m0/s1.
What are the key properties of 1-[(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]propan-2-ol?
1-[(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]propan-2-ol has a molecular weight of 669.06 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]propan-2-ol is sourced from PubChem (CID 52916673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).