methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate

C23H38O4Si — CID 140807471

IUPACmethyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C(=O)OC)O[C@@H](CCc2ccccc2)[C@H]1C
InChIInChI=1S/C23H38O4Si/c1-7-28(8-2,9-3)27-21-17(4)20(16-15-19-13-11-10-12-14-19)26-22(18(21)5)23(24)25-6/h10-14,17-18,20-22H,7-9,15-16H2,1-6H3/t17-,18-,20+,21-,22+/m1/s1
InChIKeyMUNOFVUHOIDXST-MPAQAYSTSA-N
MW406.64 g/mol
LogP5.22
Rot. Bonds9

About methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate (PubChem CID 140807471) has the molecular formula C23H38O4Si and a molecular weight of 406.64 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate
PubChem CID140807471
Molecular FormulaC23H38O4Si
Molecular Weight406.64 g/mol
Exact Mass406.25
IUPAC Namemethyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C(=O)OC)O[C@@H](CCc2ccccc2)[C@H]1C
InChIInChI=1S/C23H38O4Si/c1-7-28(8-2,9-3)27-21-17(4)20(16-15-19-13-11-10-12-14-19)26-22(18(21)5)23(24)25-6/h10-14,17-18,20-22H,7-9,15-16H2,1-6H3/t17-,18-,20+,21-,22+/m1/s1
InChIKeyMUNOFVUHOIDXST-MPAQAYSTSA-N
XLogP5.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate with MolForge

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Related Compounds

ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
CID 11361365
methyl 2-[(2S,3R,4S,5S)-5-methoxy-4-methyl-2-(2-phenylethyl)oxolan-3-yl]acetate
CID 102465972
phenyl-[3-(2-phenylethyl)oxiran-2-yl]methanone
CID 11021385
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl 2-[(2S,3R,5R)-2,5-bis(2-phenylethyl)oxolan-3-yl]prop-2-enoate
CID 134940795
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate
CID 10903298
(2-methoxyphenyl) (4R,5S)-2-oxo-5-(2-phenylethyl)-1,3-dioxolane-4-carboxylate
CID 11186922
methyl (2S,3R,4R)-3-hydroxy-4-(phenylmethoxymethyl)oxetane-2-carboxylate
CID 15546087
(2R,3R)-2-(methoxymethyl)-3-(2-phenylethyl)oxirane
CID 131860879

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate (CID 140807471) is methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C(=O)OC)O[C@@H](CCc2ccccc2)[C@H]1C.
What is the InChIKey of methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate?
The InChIKey is MUNOFVUHOIDXST-MPAQAYSTSA-N. The full InChI is InChI=1S/C23H38O4Si/c1-7-28(8-2,9-3)27-21-17(4)20(16-15-19-13-11-10-12-14-19)26-22(18(21)5)23(24)25-6/h10-14,17-18,20-22H,7-9,15-16H2,1-6H3/t17-,18-,20+,21-,22+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate?
methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate has a molecular weight of 406.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate is sourced from PubChem (CID 140807471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).