5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol

C17H30O3 — CID 22661159

IUPAC5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(/C(C)=C/CCC(C)C)C2(CCC1(C)O)CO2
InChIInChI=1S/C17H30O3/c1-12(2)7-6-8-13(3)14-15(19-5)16(4,18)9-10-17(14)11-20-17/h8,12,14-15,18H,6-7,9-11H2,1-5H3/b13-8+
InChIKeyMBSLTGLMAPOOOX-MDWZMJQESA-N
MW282.42 g/mol
LogP3.31
Rot. Bonds5

About 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol

5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 22661159) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID22661159
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(/C(C)=C/CCC(C)C)C2(CCC1(C)O)CO2
InChIInChI=1S/C17H30O3/c1-12(2)7-6-8-13(3)14-15(19-5)16(4,18)9-10-17(14)11-20-17/h8,12,14-15,18H,6-7,9-11H2,1-5H3/b13-8+
InChIKeyMBSLTGLMAPOOOX-MDWZMJQESA-N
XLogP3.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
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 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 22661159) is 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol is COC1C(/C(C)=C/CCC(C)C)C2(CCC1(C)O)CO2.
What is the InChIKey of 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is MBSLTGLMAPOOOX-MDWZMJQESA-N. The full InChI is InChI=1S/C17H30O3/c1-12(2)7-6-8-13(3)14-15(19-5)16(4,18)9-10-17(14)11-20-17/h8,12,14-15,18H,6-7,9-11H2,1-5H3/b13-8+.
What are the key properties of 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol?
5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 282.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 22661159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).