2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid

C32H60O8Si2 — CID 174030515

IUPAC2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
SMILESCC[Si](CC)(CC)OC(CO[Si](C)(C)C(C)(C)C)C1C[C@H]2O[C@@H]3[C@H](C[C@H]2O1)O[C@]1(C[C@H](C)CC(CC(=O)O)O1)C[C@@H]3C
InChIInChI=1S/C32H60O8Si2/c1-11-42(12-2,13-3)40-28(20-35-41(9,10)31(6,7)8)26-16-25-24(36-26)17-27-30(37-25)22(5)19-32(39-27)18-21(4)14-23(38-32)15-29(33)34/h21-28,30H,11-20H2,1-10H3,(H,33,34)/t21-,22+,23?,24-,25-,26?,27+,28?,30+,32-/m1/s1
InChIKeyGCEIRFTZPMLCPL-JSDCMXSGSA-N
MW629.00 g/mol
LogP7.12
Rot. Bonds11

About 2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid

2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid (PubChem CID 174030515) has the molecular formula C32H60O8Si2 and a molecular weight of 629.00 g/mol. Its IUPAC name is 2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
PubChem CID174030515
Molecular FormulaC32H60O8Si2
Molecular Weight629.00 g/mol
Exact Mass628.38
IUPAC Name2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
SMILESCC[Si](CC)(CC)OC(CO[Si](C)(C)C(C)(C)C)C1C[C@H]2O[C@@H]3[C@H](C[C@H]2O1)O[C@]1(C[C@H](C)CC(CC(=O)O)O1)C[C@@H]3C
InChIInChI=1S/C32H60O8Si2/c1-11-42(12-2,13-3)40-28(20-35-41(9,10)31(6,7)8)26-16-25-24(36-26)17-27-30(37-25)22(5)19-32(39-27)18-21(4)14-23(38-32)15-29(33)34/h21-28,30H,11-20H2,1-10H3,(H,33,34)/t21-,22+,23?,24-,25-,26?,27+,28?,30+,32-/m1/s1
InChIKeyGCEIRFTZPMLCPL-JSDCMXSGSA-N
XLogP7.12
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.00
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[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,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
The IUPAC name of 2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid (CID 174030515) is 2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[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,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid is CC[Si](CC)(CC)OC(CO[Si](C)(C)C(C)(C)C)C1C[C@H]2O[C@@H]3[C@H](C[C@H]2O1)O[C@]1(C[C@H](C)CC(CC(=O)O)O1)C[C@@H]3C.
What is the InChIKey of 2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
The InChIKey is GCEIRFTZPMLCPL-JSDCMXSGSA-N. The full InChI is InChI=1S/C32H60O8Si2/c1-11-42(12-2,13-3)40-28(20-35-41(9,10)31(6,7)8)26-16-25-24(36-26)17-27-30(37-25)22(5)19-32(39-27)18-21(4)14-23(38-32)15-29(33)34/h21-28,30H,11-20H2,1-10H3,(H,33,34)/t21-,22+,23?,24-,25-,26?,27+,28?,30+,32-/m1/s1.
What are the key properties of 2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid has a molecular weight of 629.00 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4'R,7R,9S,11R,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-4',13-dimethylspiro[2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid is sourced from PubChem (CID 174030515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).