methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate

C17H22O4 — CID 25258640

IUPACmethyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H](C)[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C17H22O4/c1-13-8-9-16(17(18)19-2)21-15(13)10-11-20-12-14-6-4-3-5-7-14/h3-9,13,15-16H,10-12H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyALNJMJDFIAALOJ-KBMXLJTQSA-N
MW290.36 g/mol
LogP2.73
Rot. Bonds6

About methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate

methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 25258640) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID25258640
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H](C)[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C17H22O4/c1-13-8-9-16(17(18)19-2)21-15(13)10-11-20-12-14-6-4-3-5-7-14/h3-9,13,15-16H,10-12H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyALNJMJDFIAALOJ-KBMXLJTQSA-N
XLogP2.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 11148550
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl (2S,3R,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 10733309
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441280
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
methyl (2S,3R,4R)-3-hydroxy-4-(phenylmethoxymethyl)oxetane-2-carboxylate
CID 15546087
(R)-phenyl-[(2S,3R)-3-(2-phenylmethoxyethyl)oxiran-2-yl]methanol
CID 102281687
methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11142748
(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
CID 11799077
methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 15984755
tert-butyl N-[(2R,3R)-2-(2-phenylmethoxyethyl)oxolan-3-yl]carbamate;ethane
CID 143391209

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate (CID 25258640) is methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate is COC(=O)[C@@H]1C=C[C@@H](C)[C@H](CCOCc2ccccc2)O1.
What is the InChIKey of methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is ALNJMJDFIAALOJ-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H22O4/c1-13-8-9-16(17(18)19-2)21-15(13)10-11-20-12-14-6-4-3-5-7-14/h3-9,13,15-16H,10-12H2,1-2H3/t13-,15+,16+/m1/s1.
What are the key properties of methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 25258640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).