5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

C16H28O3 — CID 22661156

IUPAC5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCOC1CCCC2(CO2)C1C1(C)OC1CCC(C)C
InChIInChI=1S/C16H28O3/c1-11(2)7-8-13-15(3,19-13)14-12(17-4)6-5-9-16(14)10-18-16/h11-14H,5-10H2,1-4H3
InChIKeyYZQRKAWMEVVCMC-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.16
Rot. Bonds5

About 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (PubChem CID 22661156) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
PubChem CID22661156
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCOC1CCCC2(CO2)C1C1(C)OC1CCC(C)C
InChIInChI=1S/C16H28O3/c1-11(2)7-8-13-15(3,19-13)14-12(17-4)6-5-9-16(14)10-18-16/h11-14H,5-10H2,1-4H3
InChIKeyYZQRKAWMEVVCMC-UHFFFAOYSA-N
XLogP3.16
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The IUPAC name of 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (CID 22661156) is 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The canonical SMILES for 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is COC1CCCC2(CO2)C1C1(C)OC1CCC(C)C.
What is the InChIKey of 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The InChIKey is YZQRKAWMEVVCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-11(2)7-8-13-15(3,19-13)14-12(17-4)6-5-9-16(14)10-18-16/h11-14H,5-10H2,1-4H3.
What are the key properties of 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane has a molecular weight of 268.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 22661156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).