2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid

C32H64O8Si3 — CID 10770639

IUPAC2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@H](CC(=O)O)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@H]12
InChIInChI=1S/C32H64O8Si3/c1-12-42(13-2,14-3)39-28-25(22-26(33)34)38-30-29(28)37-24-19-18-23(20-21-35-41(10,11)32(7,8)9)36-27(24)31(30)40-43(15-4,16-5)17-6/h23-25,27-31H,12-22H2,1-11H3,(H,33,34)/t23-,24+,25-,27+,28+,29+,30-,31+/m1/s1
InChIKeyQRCONONFJSFRGJ-NIWRROQBSA-N
MW661.11 g/mol
LogP7.74
Rot. Bonds16

About 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid

2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid (PubChem CID 10770639) has the molecular formula C32H64O8Si3 and a molecular weight of 661.11 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid
PubChem CID10770639
Molecular FormulaC32H64O8Si3
Molecular Weight661.11 g/mol
Exact Mass660.39
IUPAC Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@H](CC(=O)O)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@H]12
InChIInChI=1S/C32H64O8Si3/c1-12-42(13-2,14-3)39-28-25(22-26(33)34)38-30-29(28)37-24-19-18-23(20-21-35-41(10,11)32(7,8)9)36-27(24)31(30)40-43(15-4,16-5)17-6/h23-25,27-31H,12-22H2,1-11H3,(H,33,34)/t23-,24+,25-,27+,28+,29+,30-,31+/m1/s1
InChIKeyQRCONONFJSFRGJ-NIWRROQBSA-N
XLogP7.74
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.11
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid with MolForge

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Related Compounds

[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-yl]methanol
CID 11459641
2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-hydroxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 140830860
ethyl 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 102283467
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 24879813
2-[(2S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde
CID 134692437
(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-5-triethylsilyloxyoxane-3,4-diol
CID 71607179
tert-butyl-dimethyl-(2-triethylsilyloxyethoxy)silane
CID 16742633
2-[(2S,3R,4S,4aS,6R,8aS)-2-[(1S)-6-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-ynyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetic acid
CID 57331920
(2R,4S,5R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-4-triethylsilyloxyoxane-2-carbaldehyde
CID 11215129
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 11093935
[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexyl]methanol
CID 140982899
2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 86587109

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid?
The IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid (CID 10770639) is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid?
The canonical SMILES for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid is CC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@H](CC(=O)O)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@H]12.
What is the InChIKey of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid?
The InChIKey is QRCONONFJSFRGJ-NIWRROQBSA-N. The full InChI is InChI=1S/C32H64O8Si3/c1-12-42(13-2,14-3)39-28-25(22-26(33)34)38-30-29(28)37-24-19-18-23(20-21-35-41(10,11)32(7,8)9)36-27(24)31(30)40-43(15-4,16-5)17-6/h23-25,27-31H,12-22H2,1-11H3,(H,33,34)/t23-,24+,25-,27+,28+,29+,30-,31+/m1/s1.
What are the key properties of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid?
2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid has a molecular weight of 661.11 g/mol, XLogP of 7.74, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid is sourced from PubChem (CID 10770639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).