(3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one

C17H23F3O4 — CID 88931508

IUPAC(3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
SMILESCO[C@@H]1C(=O)C=C(C)[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CCC(C)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-9(17(18,19)20)5-6-12-15(3,24-12)14-13(22-4)11(21)7-10(2)16(14)8-23-16/h7,9,12-14H,5-6,8H2,1-4H3/t9?,12-,13-,14-,15?,16-/m1/s1
InChIKeyPKAAMIPVNFATPX-HGQGIENOSA-N
MW348.36 g/mol
LogP3.05
Rot. Bonds5

About (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one

(3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one (PubChem CID 88931508) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one.

Molecular Properties

Compound Name(3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
PubChem CID88931508
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name(3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
SMILESCO[C@@H]1C(=O)C=C(C)[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CCC(C)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-9(17(18,19)20)5-6-12-15(3,24-12)14-13(22-4)11(21)7-10(2)16(14)8-23-16/h7,9,12-14H,5-6,8H2,1-4H3/t9?,12-,13-,14-,15?,16-/m1/s1
InChIKeyPKAAMIPVNFATPX-HGQGIENOSA-N
XLogP3.05
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?
The IUPAC name of (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one (CID 88931508) is (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one.
What is the SMILES notation for (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?
The canonical SMILES for (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one is CO[C@@H]1C(=O)C=C(C)[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CCC(C)C(F)(F)F.
What is the InChIKey of (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?
The InChIKey is PKAAMIPVNFATPX-HGQGIENOSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-9(17(18,19)20)5-6-12-15(3,24-12)14-13(22-4)11(21)7-10(2)16(14)8-23-16/h7,9,12-14H,5-6,8H2,1-4H3/t9?,12-,13-,14-,15?,16-/m1/s1.
What are the key properties of (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?
(3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one has a molecular weight of 348.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one is sourced from PubChem (CID 88931508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).