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

C16H24F2O3 — CID 88931374

IUPAC(3R,4S,5S)-6,6-difluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CCC1(F)F)CO2
InChIInChI=1S/C16H24F2O3/c1-10(2)5-6-11-14(3,21-11)12-13(19-4)16(17,18)8-7-15(12)9-20-15/h5,11-13H,6-9H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyWUSAVIXVOURMMM-MRLBHPIUSA-N
MW302.36 g/mol
LogP3.33
Rot. Bonds4

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

(3R,4S,5S)-6,6-difluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (PubChem CID 88931374) has the molecular formula C16H24F2O3 and a molecular weight of 302.36 g/mol. Its IUPAC name is (3R,4S,5S)-6,6-difluoro-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)-6,6-difluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
PubChem CID88931374
Molecular FormulaC16H24F2O3
Molecular Weight302.36 g/mol
Exact Mass302.17
IUPAC Name(3R,4S,5S)-6,6-difluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CCC1(F)F)CO2
InChIInChI=1S/C16H24F2O3/c1-10(2)5-6-11-14(3,21-11)12-13(19-4)16(17,18)8-7-15(12)9-20-15/h5,11-13H,6-9H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyWUSAVIXVOURMMM-MRLBHPIUSA-N
XLogP3.33
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.33
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-6,6-difluoro-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)-6,6-difluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (CID 88931374) is (3R,4S,5S)-6,6-difluoro-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)-6,6-difluoro-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)-6,6-difluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CCC1(F)F)CO2.
What is the InChIKey of (3R,4S,5S)-6,6-difluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The InChIKey is WUSAVIXVOURMMM-MRLBHPIUSA-N. The full InChI is InChI=1S/C16H24F2O3/c1-10(2)5-6-11-14(3,21-11)12-13(19-4)16(17,18)8-7-15(12)9-20-15/h5,11-13H,6-9H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1.
What are the key properties of (3R,4S,5S)-6,6-difluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
(3R,4S,5S)-6,6-difluoro-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 302.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-6,6-difluoro-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 88931374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).