(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one

C16H21FO4 — CID 88930924

IUPAC(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-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]1CC=C1CC1
InChIInChI=1S/C16H21FO4/c1-15(11(21-15)6-5-9-3-4-9)14-13(19-2)12(18)10(17)7-16(14)8-20-16/h5,10-11,13-14H,3-4,6-8H2,1-2H3/t10-,11+,13+,14+,15-,16-/m0/s1
InChIKeyUCKDHVGSJAACIA-JEZYXASSSA-N
MW296.34 g/mol
LogP1.97
Rot. Bonds4

About (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one

(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one (PubChem CID 88930924) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one
PubChem CID88930924
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-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]1CC=C1CC1
InChIInChI=1S/C16H21FO4/c1-15(11(21-15)6-5-9-3-4-9)14-13(19-2)12(18)10(17)7-16(14)8-20-16/h5,10-11,13-14H,3-4,6-8H2,1-2H3/t10-,11+,13+,14+,15-,16-/m0/s1
InChIKeyUCKDHVGSJAACIA-JEZYXASSSA-N
XLogP1.97
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.97
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one (CID 88930924) is (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-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]1CC=C1CC1.
What is the InChIKey of (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one?
The InChIKey is UCKDHVGSJAACIA-JEZYXASSSA-N. The full InChI is InChI=1S/C16H21FO4/c1-15(11(21-15)6-5-9-3-4-9)14-13(19-2)12(18)10(17)7-16(14)8-20-16/h5,10-11,13-14H,3-4,6-8H2,1-2H3/t10-,11+,13+,14+,15-,16-/m0/s1.
What are the key properties of (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one?
(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one has a molecular weight of 296.34 g/mol, XLogP of 1.97, 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)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 88930924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).