methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate

C20H30O6Si — CID 12036537

IUPACmethyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)c1ccccc1
InChIInChI=1S/C20H30O6Si/c1-20(2,3)27(5,6)26-15-12-16(21)24-17(13-15)25-18(19(22)23-4)14-10-8-7-9-11-14/h7-11,15,17-18H,12-13H2,1-6H3/t15-,17+,18+/m1/s1
InChIKeyNPTPOUDZCHKRCN-NJAFHUGGSA-N
MW394.54 g/mol
LogP3.97
Rot. Bonds6

About methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate

methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate (PubChem CID 12036537) has the molecular formula C20H30O6Si and a molecular weight of 394.54 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate
PubChem CID12036537
Molecular FormulaC20H30O6Si
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Namemethyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)c1ccccc1
InChIInChI=1S/C20H30O6Si/c1-20(2,3)27(5,6)26-15-12-16(21)24-17(13-15)25-18(19(22)23-4)14-10-8-7-9-11-14/h7-11,15,17-18H,12-13H2,1-6H3/t15-,17+,18+/m1/s1
InChIKeyNPTPOUDZCHKRCN-NJAFHUGGSA-N
XLogP3.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate with MolForge

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate
CID 11311250
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(1-phenylethoxy)oxane-2-carboxylic acid
CID 54040250
NYLIDRIN_met023
CID 171114881
CYCLANDELATE_met015
CID 171115072
Ethyl 3-phenyl-1,4-dioxane-2-carboxylate
CID 12617505
Methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 72714023
L-Idopyranuronic acid, 3-O-(phenylmethyl)-, methyl ester, triacetate
CID 10862793
(3S,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888857
(3R,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888889
(3R,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888890
(3S,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888891

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate (CID 12036537) is methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate is COC(=O)[C@@H](O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate?
The InChIKey is NPTPOUDZCHKRCN-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H30O6Si/c1-20(2,3)27(5,6)26-15-12-16(21)24-17(13-15)25-18(19(22)23-4)14-10-8-7-9-11-14/h7-11,15,17-18H,12-13H2,1-6H3/t15-,17+,18+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate?
methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate has a molecular weight of 394.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]oxy-2-phenylacetate is sourced from PubChem (CID 12036537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).