(2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one

C45H50F3NO11 — CID 158625911

IUPAC(2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one
SMILESCO[C@H]1C=CC(=O)O[C@H]1[C@@H](O)[C@H](F)c1ccccc1.C[C@H]1C=CC(=O)O[C@H]1[C@@H](O)[C@H](F)c1ccccc1.O=C1C=C[C@H](N2CCOCC2)[C@H]([C@@H](O)[C@H](F)c2ccccc2)O1
InChIInChI=1S/C17H20FNO4.C14H15FO4.C14H15FO3/c18-15(12-4-2-1-3-5-12)16(21)17-13(6-7-14(20)23-17)19-8-10-22-11-9-19;1-18-10-7-8-11(16)19-14(10)13(17)12(15)9-5-3-2-4-6-9;1-9-7-8-11(16)18-14(9)13(17)12(15)10-5-3-2-4-6-10/h1-7,13,15-17,21H,8-11H2;2-8,10,12-14,17H,1H3;2-9,12-14,17H,1H3/t13-,15+,16-,17+;10-,12+,13-,14+;9-,12+,13-,14+/m000/s1
InChIKeyHYOXKIMKVAXFPU-SMYFOWKKSA-N
MW837.89 g/mol
LogP4.97
Rot. Bonds11

About (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one

(2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one (PubChem CID 158625911) has the molecular formula C45H50F3NO11 and a molecular weight of 837.89 g/mol. Its IUPAC name is (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one
PubChem CID158625911
Molecular FormulaC45H50F3NO11
Molecular Weight837.89 g/mol
Exact Mass837.33
IUPAC Name(2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one
SMILESCO[C@H]1C=CC(=O)O[C@H]1[C@@H](O)[C@H](F)c1ccccc1.C[C@H]1C=CC(=O)O[C@H]1[C@@H](O)[C@H](F)c1ccccc1.O=C1C=C[C@H](N2CCOCC2)[C@H]([C@@H](O)[C@H](F)c2ccccc2)O1
InChIInChI=1S/C17H20FNO4.C14H15FO4.C14H15FO3/c18-15(12-4-2-1-3-5-12)16(21)17-13(6-7-14(20)23-17)19-8-10-22-11-9-19;1-18-10-7-8-11(16)19-14(10)13(17)12(15)9-5-3-2-4-6-9;1-9-7-8-11(16)18-14(9)13(17)12(15)10-5-3-2-4-6-10/h1-7,13,15-17,21H,8-11H2;2-8,10,12-14,17H,1H3;2-9,12-14,17H,1H3/t13-,15+,16-,17+;10-,12+,13-,14+;9-,12+,13-,14+/m000/s1
InChIKeyHYOXKIMKVAXFPU-SMYFOWKKSA-N
XLogP4.97
TPSA161.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.89
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one (CID 158625911) is (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one is CO[C@H]1C=CC(=O)O[C@H]1[C@@H](O)[C@H](F)c1ccccc1.C[C@H]1C=CC(=O)O[C@H]1[C@@H](O)[C@H](F)c1ccccc1.O=C1C=C[C@H](N2CCOCC2)[C@H]([C@@H](O)[C@H](F)c2ccccc2)O1.
What is the InChIKey of (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one?
The InChIKey is HYOXKIMKVAXFPU-SMYFOWKKSA-N. The full InChI is InChI=1S/C17H20FNO4.C14H15FO4.C14H15FO3/c18-15(12-4-2-1-3-5-12)16(21)17-13(6-7-14(20)23-17)19-8-10-22-11-9-19;1-18-10-7-8-11(16)19-14(10)13(17)12(15)9-5-3-2-4-6-9;1-9-7-8-11(16)18-14(9)13(17)12(15)10-5-3-2-4-6-10/h1-7,13,15-17,21H,8-11H2;2-8,10,12-14,17H,1H3;2-9,12-14,17H,1H3/t13-,15+,16-,17+;10-,12+,13-,14+;9-,12+,13-,14+/m000/s1.
What are the key properties of (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one?
(2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one has a molecular weight of 837.89 g/mol, XLogP of 4.97, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methoxy-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-methyl-2,3-dihydropyran-6-one;(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-morpholin-4-yl-2,3-dihydropyran-6-one is sourced from PubChem (CID 158625911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).