ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate

C21H34O5S2Si — CID 11201972

IUPACethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@@H](O)C[C@@H](CCOCc2ccccc2)O[Si](C)(C)C)SCCS1
InChIInChI=1S/C21H34O5S2Si/c1-5-25-20(23)21(27-13-14-28-21)19(22)15-18(26-29(2,3)4)11-12-24-16-17-9-7-6-8-10-17/h6-10,18-19,22H,5,11-16H2,1-4H3/t18-,19+/m1/s1
InChIKeyJPRJPDPFCJFENT-MOPGFXCFSA-N
MW458.72 g/mol
LogP4.30
Rot. Bonds12

About ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate

ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate (PubChem CID 11201972) has the molecular formula C21H34O5S2Si and a molecular weight of 458.72 g/mol. Its IUPAC name is ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate
PubChem CID11201972
Molecular FormulaC21H34O5S2Si
Molecular Weight458.72 g/mol
Exact Mass458.16
IUPAC Nameethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@@H](O)C[C@@H](CCOCc2ccccc2)O[Si](C)(C)C)SCCS1
InChIInChI=1S/C21H34O5S2Si/c1-5-25-20(23)21(27-13-14-28-21)19(22)15-18(26-29(2,3)4)11-12-24-16-17-9-7-6-8-10-17/h6-10,18-19,22H,5,11-16H2,1-4H3/t18-,19+/m1/s1
InChIKeyJPRJPDPFCJFENT-MOPGFXCFSA-N
XLogP4.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.72
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate
CID 11123955
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
ethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-3-ethyloxirane-2-carboxylate
CID 59127412
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol
CID 102445359
[(2R,4S)-1,5-bis(phenylmethoxy)-4-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane
CID 134878735
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate (CID 11201972) is ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate is CCOC(=O)C1([C@@H](O)C[C@@H](CCOCc2ccccc2)O[Si](C)(C)C)SCCS1.
What is the InChIKey of ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate?
The InChIKey is JPRJPDPFCJFENT-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H34O5S2Si/c1-5-25-20(23)21(27-13-14-28-21)19(22)15-18(26-29(2,3)4)11-12-24-16-17-9-7-6-8-10-17/h6-10,18-19,22H,5,11-16H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate?
ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate has a molecular weight of 458.72 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R)-1-hydroxy-5-phenylmethoxy-3-trimethylsilyloxypentyl]-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 11201972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).