(3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

C16H25FO3 — CID 138545526

IUPAC(3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCO[C@@H]1C(F)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C16H25FO3/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14H,6-9H2,1-4H3/t11?,12-,13-,14-,15+,16+/m1/s1
InChIKeyFAFYLXYCWKBDEJ-WCJVTGSSSA-N
MW284.37 g/mol
LogP3.03
Rot. Bonds4

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

(3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (PubChem CID 138545526) has the molecular formula C16H25FO3 and a molecular weight of 284.37 g/mol. Its IUPAC name is (3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
PubChem CID138545526
Molecular FormulaC16H25FO3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name(3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCO[C@@H]1C(F)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C16H25FO3/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14H,6-9H2,1-4H3/t11?,12-,13-,14-,15+,16+/m1/s1
InChIKeyFAFYLXYCWKBDEJ-WCJVTGSSSA-N
XLogP3.03
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (CID 138545526) is (3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is CO[C@@H]1C(F)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The InChIKey is FAFYLXYCWKBDEJ-WCJVTGSSSA-N. The full InChI is InChI=1S/C16H25FO3/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14H,6-9H2,1-4H3/t11?,12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
(3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane has a molecular weight of 284.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-6-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 138545526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).