2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate

C39H60O6SSi2 — CID 11170030

IUPAC2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H]1SC[C@H](C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C39H60O6SSi2/c1-37(2,3)36(41)42-23-22-34-35(40)28(27-46-34)24-32-33(45-47(10,11)38(4,5)6)25-29(44-32)26-43-48(39(7,8)9,30-18-14-12-15-19-30)31-20-16-13-17-21-31/h12-21,28-29,32-34H,22-27H2,1-11H3/t28-,29-,32+,33+,34+/m0/s1
InChIKeyJGCKEBDGLIKPBQ-QNYYBNBXSA-N
MW713.14 g/mol
LogP7.78
Rot. Bonds12

About 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 11170030) has the molecular formula C39H60O6SSi2 and a molecular weight of 713.14 g/mol. Its IUPAC name is 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID11170030
Molecular FormulaC39H60O6SSi2
Molecular Weight713.14 g/mol
Exact Mass712.36
IUPAC Name2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H]1SC[C@H](C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C39H60O6SSi2/c1-37(2,3)36(41)42-23-22-34-35(40)28(27-46-34)24-32-33(45-47(10,11)38(4,5)6)25-29(44-32)26-43-48(39(7,8)9,30-18-14-12-15-19-30)31-20-16-13-17-21-31/h12-21,28-29,32-34H,22-27H2,1-11H3/t28-,29-,32+,33+,34+/m0/s1
InChIKeyJGCKEBDGLIKPBQ-QNYYBNBXSA-N
XLogP7.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.14
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-phenyl-1,3-dithian-2-yl)oxolan-2-one
CID 145969134
3-[2-[(2R)-1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11216757
(3R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxolan-2-one
CID 71523785
(5S)-6-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
CID 135073932
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 178184716
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11158804
(5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11343132
(5S)-3-[(2R,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxan-2-yl]decyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11389136
(5S)-3-[(13S)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11434503
2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 11468468
(5S)-3-[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolan-2-yl]oxolan-2-yl]hexyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 11499051
(2R,6S,8S,9S,10S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11607658

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 11170030) is 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC[C@H]1SC[C@H](C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is JGCKEBDGLIKPBQ-QNYYBNBXSA-N. The full InChI is InChI=1S/C39H60O6SSi2/c1-37(2,3)36(41)42-23-22-34-35(40)28(27-46-34)24-32-33(45-47(10,11)38(4,5)6)25-29(44-32)26-43-48(39(7,8)9,30-18-14-12-15-19-30)31-20-16-13-17-21-31/h12-21,28-29,32-34H,22-27H2,1-11H3/t28-,29-,32+,33+,34+/m0/s1.
What are the key properties of 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 713.14 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11170030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).