ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate

C30H52O6SSi2 — CID 11284827

IUPACethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Sc2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C30H52O6SSi2/c1-13-33-23(31)20-22-24(28(32)34-14-2)27(37-21-18-16-15-17-19-21)26(36-39(11,12)30(6,7)8)25(22)35-38(9,10)29(3,4)5/h15-19,22,24-27H,13-14,20H2,1-12H3/t22-,24+,25-,26+,27-/m0/s1
InChIKeyZZSJXXOHJIHXLL-SQMKXBQTSA-N
MW596.98 g/mol
LogP7.69
Rot. Bonds11

About ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate

ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate (PubChem CID 11284827) has the molecular formula C30H52O6SSi2 and a molecular weight of 596.98 g/mol. Its IUPAC name is ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate
PubChem CID11284827
Molecular FormulaC30H52O6SSi2
Molecular Weight596.98 g/mol
Exact Mass596.30
IUPAC Nameethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Sc2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C30H52O6SSi2/c1-13-33-23(31)20-22-24(28(32)34-14-2)27(37-21-18-16-15-17-19-21)26(36-39(11,12)30(6,7)8)25(22)35-38(9,10)29(3,4)5/h15-19,22,24-27H,13-14,20H2,1-12H3/t22-,24+,25-,26+,27-/m0/s1
InChIKeyZZSJXXOHJIHXLL-SQMKXBQTSA-N
XLogP7.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975
ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
ethyl 2-[(3S,4S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2-oxazolidin-3-yl]acetate
CID 15839780
ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate
CID 11005096
ethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 101262822
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate
CID 101131254
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
[(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate
CID 11476828
ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
CID 101458998
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 10828109

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate (CID 11284827) is ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate is CCOC(=O)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Sc2ccccc2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate?
The InChIKey is ZZSJXXOHJIHXLL-SQMKXBQTSA-N. The full InChI is InChI=1S/C30H52O6SSi2/c1-13-33-23(31)20-22-24(28(32)34-14-2)27(37-21-18-16-15-17-19-21)26(36-39(11,12)30(6,7)8)25(22)35-38(9,10)29(3,4)5/h15-19,22,24-27H,13-14,20H2,1-12H3/t22-,24+,25-,26+,27-/m0/s1.
What are the key properties of ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate?
ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate has a molecular weight of 596.98 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 11284827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).