2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid

C31H58O8Si2 — CID 157363458

IUPAC2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](CC(=O)O)O[C@]2(C[C@H](C)[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4C[C@@H]3O2)C[C@@H]1C
InChIInChI=1S/C31H58O8Si2/c1-12-40(13-2,14-3)39-28-21(5)18-31(37-24(28)16-26(32)33)17-20(4)27-23(36-31)15-22-25(35-27)19-34-41(38-22,29(6,7)8)30(9,10)11/h20-25,27-28H,12-19H2,1-11H3,(H,32,33)/t20-,21-,22+,23-,24-,25+,27-,28-,31+/m0/s1
InChIKeyIHSZQAZXRJYEOU-MVFPIUABSA-N
MW614.97 g/mol
LogP7.01
Rot. Bonds7

About 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid

2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid (PubChem CID 157363458) has the molecular formula C31H58O8Si2 and a molecular weight of 614.97 g/mol. Its IUPAC name is 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid
PubChem CID157363458
Molecular FormulaC31H58O8Si2
Molecular Weight614.97 g/mol
Exact Mass614.37
IUPAC Name2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](CC(=O)O)O[C@]2(C[C@H](C)[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4C[C@@H]3O2)C[C@@H]1C
InChIInChI=1S/C31H58O8Si2/c1-12-40(13-2,14-3)39-28-21(5)18-31(37-24(28)16-26(32)33)17-20(4)27-23(36-31)15-22-25(35-27)19-34-41(38-22,29(6,7)8)30(9,10)11/h20-25,27-28H,12-19H2,1-11H3,(H,32,33)/t20-,21-,22+,23-,24-,25+,27-,28-,31+/m0/s1
InChIKeyIHSZQAZXRJYEOU-MVFPIUABSA-N
XLogP7.01
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid?
The IUPAC name of 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid (CID 157363458) is 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid is CC[Si](CC)(CC)O[C@@H]1[C@H](CC(=O)O)O[C@]2(C[C@H](C)[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4C[C@@H]3O2)C[C@@H]1C.
What is the InChIKey of 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid?
The InChIKey is IHSZQAZXRJYEOU-MVFPIUABSA-N. The full InChI is InChI=1S/C31H58O8Si2/c1-12-40(13-2,14-3)39-28-21(5)18-31(37-24(28)16-26(32)33)17-20(4)27-23(36-31)15-22-25(35-27)19-34-41(38-22,29(6,7)8)30(9,10)11/h20-25,27-28H,12-19H2,1-11H3,(H,32,33)/t20-,21-,22+,23-,24-,25+,27-,28-,31+/m0/s1.
What are the key properties of 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid?
2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid has a molecular weight of 614.97 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid is sourced from PubChem (CID 157363458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).