2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid

C28H50O7Si — CID 174135181

IUPAC2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1C[C@H]2O[C@@H]3[C@H](C[C@H]2O1)O[C@]1(C[C@H](C)C(O[Si](CC)(CC)CC)[C@H](CC(=O)O)O1)C[C@@H]3C
InChIInChI=1S/C28H50O7Si/c1-8-17(5)20-12-22-21(31-20)13-23-26(32-22)18(6)15-28(33-23)16-19(7)27(24(34-28)14-25(29)30)35-36(9-2,10-3)11-4/h17-24,26-27H,8-16H2,1-7H3,(H,29,30)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27?,28+/m0/s1
InChIKeyZQIRAUWFMJKVBX-VFZKOTABSA-N
MW526.79 g/mol
LogP5.76
Rot. Bonds9

About 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid

2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid (PubChem CID 174135181) has the molecular formula C28H50O7Si and a molecular weight of 526.79 g/mol. Its IUPAC name is 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
PubChem CID174135181
Molecular FormulaC28H50O7Si
Molecular Weight526.79 g/mol
Exact Mass526.33
IUPAC Name2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1C[C@H]2O[C@@H]3[C@H](C[C@H]2O1)O[C@]1(C[C@H](C)C(O[Si](CC)(CC)CC)[C@H](CC(=O)O)O1)C[C@@H]3C
InChIInChI=1S/C28H50O7Si/c1-8-17(5)20-12-22-21(31-20)13-23-26(32-22)18(6)15-28(33-23)16-19(7)27(24(34-28)14-25(29)30)35-36(9-2,10-3)11-4/h17-24,26-27H,8-16H2,1-7H3,(H,29,30)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27?,28+/m0/s1
InChIKeyZQIRAUWFMJKVBX-VFZKOTABSA-N
XLogP5.76
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-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,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
The IUPAC name of 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid (CID 174135181) is 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid is CC[C@H](C)[C@@H]1C[C@H]2O[C@@H]3[C@H](C[C@H]2O1)O[C@]1(C[C@H](C)C(O[Si](CC)(CC)CC)[C@H](CC(=O)O)O1)C[C@@H]3C.
What is the InChIKey of 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
The InChIKey is ZQIRAUWFMJKVBX-VFZKOTABSA-N. The full InChI is InChI=1S/C28H50O7Si/c1-8-17(5)20-12-22-21(31-20)13-23-26(32-22)18(6)15-28(33-23)16-19(7)27(24(34-28)14-25(29)30)35-36(9-2,10-3)11-4/h17-24,26-27H,8-16H2,1-7H3,(H,29,30)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27?,28+/m0/s1.
What are the key properties of 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid has a molecular weight of 526.79 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2'S,3R,4'S,5S,7R,9S,11R,13S)-5-[(2S)-butan-2-yl]-4',13-dimethyl-3'-triethylsilyloxyspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid is sourced from PubChem (CID 174135181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).