(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

C16H20F4O4 — CID 157190183

IUPAC(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)[C@@H](F)C[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F
InChIInChI=1S/C16H20F4O4/c1-8(16(18,19)20)4-5-10-14(2,24-10)13-12(22-3)11(21)9(17)6-15(13)7-23-15/h4,9-10,12-13H,5-7H2,1-3H3/b8-4+/t9-,10+,12+,13+,14+,15-/m0/s1
InChIKeyPAWREIXFJBHEPL-WGJJRAISSA-N
MW352.32 g/mol
LogP2.75
Rot. Bonds4

About (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (PubChem CID 157190183) has the molecular formula C16H20F4O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
PubChem CID157190183
Molecular FormulaC16H20F4O4
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Name(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)[C@@H](F)C[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F
InChIInChI=1S/C16H20F4O4/c1-8(16(18,19)20)4-5-10-14(2,24-10)13-12(22-3)11(21)9(17)6-15(13)7-23-15/h4,9-10,12-13H,5-7H2,1-3H3/b8-4+/t9-,10+,12+,13+,14+,15-/m0/s1
InChIKeyPAWREIXFJBHEPL-WGJJRAISSA-N
XLogP2.75
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (CID 157190183) is (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is CO[C@@H]1C(=O)[C@@H](F)C[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F.
What is the InChIKey of (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The InChIKey is PAWREIXFJBHEPL-WGJJRAISSA-N. The full InChI is InChI=1S/C16H20F4O4/c1-8(16(18,19)20)4-5-10-14(2,24-10)13-12(22-3)11(21)9(17)6-15(13)7-23-15/h4,9-10,12-13H,5-7H2,1-3H3/b8-4+/t9-,10+,12+,13+,14+,15-/m0/s1.
What are the key properties of (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one has a molecular weight of 352.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 157190183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).