ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate

C22H40O7Si — CID 46901649

IUPACethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2C[C@@]1(C)O
InChIInChI=1S/C22H40O7Si/c1-9-25-19(23)11-18-22(8,24)12-16-14(28-18)10-15-17(27-16)13-26-30(29-15,20(2,3)4)21(5,6)7/h14-18,24H,9-13H2,1-8H3/t14-,15+,16+,17-,18+,22-/m1/s1
InChIKeyWPNSLZBOVQOMFO-ZNGWZVJISA-N
MW444.64 g/mol
LogP3.46
Rot. Bonds3

About ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate

ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate (PubChem CID 46901649) has the molecular formula C22H40O7Si and a molecular weight of 444.64 g/mol. Its IUPAC name is ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
PubChem CID46901649
Molecular FormulaC22H40O7Si
Molecular Weight444.64 g/mol
Exact Mass444.25
IUPAC Nameethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2C[C@@]1(C)O
InChIInChI=1S/C22H40O7Si/c1-9-25-19(23)11-18-22(8,24)12-16-14(28-18)10-15-17(27-16)13-26-30(29-15,20(2,3)4)21(5,6)7/h14-18,24H,9-13H2,1-8H3/t14-,15+,16+,17-,18+,22-/m1/s1
InChIKeyWPNSLZBOVQOMFO-ZNGWZVJISA-N
XLogP3.46
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate (CID 46901649) is ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate is CCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2C[C@@]1(C)O.
What is the InChIKey of ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
The InChIKey is WPNSLZBOVQOMFO-ZNGWZVJISA-N. The full InChI is InChI=1S/C22H40O7Si/c1-9-25-19(23)11-18-22(8,24)12-16-14(28-18)10-15-17(27-16)13-26-30(29-15,20(2,3)4)21(5,6)7/h14-18,24H,9-13H2,1-8H3/t14-,15+,16+,17-,18+,22-/m1/s1.
What are the key properties of ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate has a molecular weight of 444.64 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate is sourced from PubChem (CID 46901649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).