[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate

C17H26O5 — CID 22169531

IUPAC[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
SMILESCOC1C(OC=O)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C17H26O5/c1-11(2)5-6-13-16(3,22-13)15-14(19-4)12(20-10-18)7-8-17(15)9-21-17/h5,10,12-15H,6-9H2,1-4H3
InChIKeyZQFTZHXDTMWSIT-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.24
Rot. Bonds6

About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate (PubChem CID 22169531) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate.

Molecular Properties

Compound Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
PubChem CID22169531
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
SMILESCOC1C(OC=O)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C17H26O5/c1-11(2)5-6-13-16(3,22-13)15-14(19-4)12(20-10-18)7-8-17(15)9-21-17/h5,10,12-15H,6-9H2,1-4H3
InChIKeyZQFTZHXDTMWSIT-UHFFFAOYSA-N
XLogP2.24
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate (CID 22169531) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate.
What is the SMILES notation for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate is COC1C(OC=O)CCC2(CO2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate?
The InChIKey is ZQFTZHXDTMWSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-11(2)5-6-13-16(3,22-13)15-14(19-4)12(20-10-18)7-8-17(15)9-21-17/h5,10,12-15H,6-9H2,1-4H3.
What are the key properties of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate has a molecular weight of 310.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate is sourced from PubChem (CID 22169531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).