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

C15H20F4O5 — CID 146824894

IUPAC(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]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]1CCOCC(F)(F)F
InChIInChI=1S/C15H20F4O5/c1-13(9(24-13)3-4-22-7-15(17,18)19)12-11(21-2)10(20)8(16)5-14(12)6-23-14/h8-9,11-12H,3-7H2,1-2H3/t8-,9+,11+,12+,13+,14-/m0/s1
InChIKeySCTVQHJLPMFIFR-DKJIJZLBSA-N
MW356.31 g/mol
LogP1.82
Rot. Bonds6

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

(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (PubChem CID 146824894) has the molecular formula C15H20F4O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]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-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
PubChem CID146824894
Molecular FormulaC15H20F4O5
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Name(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]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]1CCOCC(F)(F)F
InChIInChI=1S/C15H20F4O5/c1-13(9(24-13)3-4-22-7-15(17,18)19)12-11(21-2)10(20)8(16)5-14(12)6-23-14/h8-9,11-12H,3-7H2,1-2H3/t8-,9+,11+,12+,13+,14-/m0/s1
InChIKeySCTVQHJLPMFIFR-DKJIJZLBSA-N
XLogP1.82
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[2-(2,2,2-trifluoroethoxy)ethyl]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-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (CID 146824894) is (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]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-[2-(2,2,2-trifluoroethoxy)ethyl]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-[2-(2,2,2-trifluoroethoxy)ethyl]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]1CCOCC(F)(F)F.
What is the InChIKey of (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The InChIKey is SCTVQHJLPMFIFR-DKJIJZLBSA-N. The full InChI is InChI=1S/C15H20F4O5/c1-13(9(24-13)3-4-22-7-15(17,18)19)12-11(21-2)10(20)8(16)5-14(12)6-23-14/h8-9,11-12H,3-7H2,1-2H3/t8-,9+,11+,12+,13+,14-/m0/s1.
What are the key properties of (3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one has a molecular weight of 356.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 146824894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).