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

C17H26O4 — CID 123405007

IUPAC7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
SMILESCOC1C(=O)C=C(C)C2(CO2)C1C1(C)OC1CCC(C)C
InChIInChI=1S/C17H26O4/c1-10(2)6-7-13-16(4,21-13)15-14(19-5)12(18)8-11(3)17(15)9-20-17/h8,10,13-15H,6-7,9H2,1-5H3
InChIKeyCOQAUEWOUNJNLO-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.51
Rot. Bonds5

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

7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one (PubChem CID 123405007) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one.

Molecular Properties

Compound Name7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
PubChem CID123405007
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
SMILESCOC1C(=O)C=C(C)C2(CO2)C1C1(C)OC1CCC(C)C
InChIInChI=1S/C17H26O4/c1-10(2)6-7-13-16(4,21-13)15-14(19-5)12(18)8-11(3)17(15)9-20-17/h8,10,13-15H,6-7,9H2,1-5H3
InChIKeyCOQAUEWOUNJNLO-UHFFFAOYSA-N
XLogP2.51
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?
The IUPAC name of 7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one (CID 123405007) is 7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one.
What is the SMILES notation for 7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?
The canonical SMILES for 7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one is COC1C(=O)C=C(C)C2(CO2)C1C1(C)OC1CCC(C)C.
What is the InChIKey of 7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?
The InChIKey is COQAUEWOUNJNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)6-7-13-16(4,21-13)15-14(19-5)12(18)8-11(3)17(15)9-20-17/h8,10,13-15H,6-7,9H2,1-5H3.
What are the key properties of 7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?
7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one has a molecular weight of 294.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one is sourced from PubChem (CID 123405007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).