ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate

C20H32O4SSi — CID 101158411

IUPACethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate
SMILESCCOC(=O)[C@]1([Si](CC)(CC)CC)SCCO[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H32O4SSi/c1-6-23-19(21)20(26(7-2,8-3)9-4)18(24-14-15-25-20)16-10-12-17(22-5)13-11-16/h10-13,18H,6-9,14-15H2,1-5H3/t18-,20+/m1/s1
InChIKeyPZSRILITVZAIQS-QUCCMNQESA-N
MW396.63 g/mol
LogP4.85
Rot. Bonds8

About ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate

ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate (PubChem CID 101158411) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate
PubChem CID101158411
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Nameethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate
SMILESCCOC(=O)[C@]1([Si](CC)(CC)CC)SCCO[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H32O4SSi/c1-6-23-19(21)20(26(7-2,8-3)9-4)18(24-14-15-25-20)16-10-12-17(22-5)13-11-16/h10-13,18H,6-9,14-15H2,1-5H3/t18-,20+/m1/s1
InChIKeyPZSRILITVZAIQS-QUCCMNQESA-N
XLogP4.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate
CID 123288629
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13R,14S,15S,16Z)-2,6,12-tris[[tert-butyl(dimethyl)silyl]oxy]-14-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 11062167
Methyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-trimethylsilyloxypropanoate
CID 11066876
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
(3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one
CID 11596990
(2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid
CID 11657784
(3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one
CID 11732598
[2-[(4-Methoxyphenyl)methylsulfanyl-trimethylsilylmethyl]-1-phenylbuta-2,3-dienyl] acetate
CID 11732676
1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one
CID 11751953
S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate
CID 11977205
ethyl (2S,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 12186078
ethyl (2S,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 12186081

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate (CID 101158411) is ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate is CCOC(=O)[C@]1([Si](CC)(CC)CC)SCCO[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate?
The InChIKey is PZSRILITVZAIQS-QUCCMNQESA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-6-23-19(21)20(26(7-2,8-3)9-4)18(24-14-15-25-20)16-10-12-17(22-5)13-11-16/h10-13,18H,6-9,14-15H2,1-5H3/t18-,20+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate?
ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate has a molecular weight of 396.63 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate is sourced from PubChem (CID 101158411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).