methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate

C19H26O6 — CID 11175534

IUPACmethyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@H](C[C@@H](C)OC(=O)[C@H](O)c2ccccc2)O1
InChIInChI=1S/C19H26O6/c1-12(24-19(22)17(20)14-7-5-4-6-8-14)11-15-9-10-16(25-15)13(2)18(21)23-3/h4-8,12-13,15-17,20H,9-11H2,1-3H3/t12-,13+,15-,16+,17-/m1/s1
InChIKeyHIGFXROJGVPUGQ-PEHHYFEISA-N
MW350.41 g/mol
LogP2.40
Rot. Bonds7

About methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate

methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate (PubChem CID 11175534) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate
PubChem CID11175534
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namemethyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@H](C[C@@H](C)OC(=O)[C@H](O)c2ccccc2)O1
InChIInChI=1S/C19H26O6/c1-12(24-19(22)17(20)14-7-5-4-6-8-14)11-15-9-10-16(25-15)13(2)18(21)23-3/h4-8,12-13,15-17,20H,9-11H2,1-3H3/t12-,13+,15-,16+,17-/m1/s1
InChIKeyHIGFXROJGVPUGQ-PEHHYFEISA-N
XLogP2.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
CID 101161874
(2R)-2-[(2S,5R)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoic acid
CID 26183486
dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
CID 122378801
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9414934
(2R)-2-[(2R,5S)-5-[(2R)-2-hydroxy-3-methylbutyl]oxolan-2-yl]propanoic acid
CID 51683760
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
methyl (5-phenyloxolan-2-yl)methyl carbonate
CID 21306100
methyl (2R)-2-[(2R,3S,5R)-5-methyl-3-phenyloxolan-2-yl]propanoate
CID 134900360
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
methyl 4-amino-2-phenylpentanoate
CID 57041145
(2-hydroxy-1-phenylethyl) 2-hydroxy-2-phenylacetate
CID 91438959

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate (CID 11175534) is methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@H](C[C@@H](C)OC(=O)[C@H](O)c2ccccc2)O1.
What is the InChIKey of methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate?
The InChIKey is HIGFXROJGVPUGQ-PEHHYFEISA-N. The full InChI is InChI=1S/C19H26O6/c1-12(24-19(22)17(20)14-7-5-4-6-8-14)11-15-9-10-16(25-15)13(2)18(21)23-3/h4-8,12-13,15-17,20H,9-11H2,1-3H3/t12-,13+,15-,16+,17-/m1/s1.
What are the key properties of methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate?
methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate has a molecular weight of 350.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate is sourced from PubChem (CID 11175534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).