3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane

C31H56O8 — CID 159450261

IUPAC3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane
SMILESCC1CC2CC1C1OC21.CC1CCC2OC2C1.CCCOC1CO1.CCCOCCOCC(C)OCC1CO1
InChIInChI=1S/C11H22O4.C8H12O.C7H12O.C5H10O2/c1-3-4-12-5-6-13-7-10(2)14-8-11-9-15-11;1-4-2-5-3-6(4)8-7(5)9-8;1-5-2-3-6-7(4-5)8-6;1-2-3-6-5-4-7-5/h10-11H,3-9H2,1-2H3;4-8H,2-3H2,1H3;5-7H,2-4H2,1H3;5H,2-4H2,1H3
InChIKeyLTGZDUAJQXGKMB-UHFFFAOYSA-N
MW556.78 g/mol
LogP5.01
Rot. Bonds13

About 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane

3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane (PubChem CID 159450261) has the molecular formula C31H56O8 and a molecular weight of 556.78 g/mol. Its IUPAC name is 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane.

Molecular Properties

Compound Name3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane
PubChem CID159450261
Molecular FormulaC31H56O8
Molecular Weight556.78 g/mol
Exact Mass556.40
IUPAC Name3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane
SMILESCC1CC2CC1C1OC21.CC1CCC2OC2C1.CCCOC1CO1.CCCOCCOCC(C)OCC1CO1
InChIInChI=1S/C11H22O4.C8H12O.C7H12O.C5H10O2/c1-3-4-12-5-6-13-7-10(2)14-8-11-9-15-11;1-4-2-5-3-6(4)8-7(5)9-8;1-5-2-3-6-7(4-5)8-6;1-2-3-6-5-4-7-5/h10-11H,3-9H2,1-2H3;4-8H,2-3H2,1H3;5-7H,2-4H2,1H3;5H,2-4H2,1H3
InChIKeyLTGZDUAJQXGKMB-UHFFFAOYSA-N
XLogP5.01
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane?
The IUPAC name of 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane (CID 159450261) is 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane.
What is the SMILES notation for 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane?
The canonical SMILES for 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane is CC1CC2CC1C1OC21.CC1CCC2OC2C1.CCCOC1CO1.CCCOCCOCC(C)OCC1CO1.
What is the InChIKey of 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane?
The InChIKey is LTGZDUAJQXGKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4.C8H12O.C7H12O.C5H10O2/c1-3-4-12-5-6-13-7-10(2)14-8-11-9-15-11;1-4-2-5-3-6(4)8-7(5)9-8;1-5-2-3-6-7(4-5)8-6;1-2-3-6-5-4-7-5/h10-11H,3-9H2,1-2H3;4-8H,2-3H2,1H3;5-7H,2-4H2,1H3;5H,2-4H2,1H3.
What are the key properties of 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane?
3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane has a molecular weight of 556.78 g/mol, XLogP of 5.01, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-oxabicyclo[4.1.0]heptane;6-methyl-3-oxatricyclo[3.2.1.02,4]octane;2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane;2-propoxyoxirane is sourced from PubChem (CID 159450261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).