1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane

C30H48O6 — CID 123450116

IUPAC1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)OC1CCC1(C)OC1CCC1(C2CCC3(CCC4OC4(C)CCC4OC4(C)C)OC3C2)CO1
InChIInChI=1S/C30H48O6/c1-25(2)20(32-25)8-12-27(5)22(34-27)10-15-29-14-7-19(17-24(29)36-29)30(18-31-30)16-11-23-28(6,35-23)13-9-21-26(3,4)33-21/h19-24H,7-18H2,1-6H3
InChIKeyLLGSZTABGZATGZ-UHFFFAOYSA-N
MW504.71 g/mol
LogP5.48
Rot. Bonds13

About 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane

1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 123450116) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane
PubChem CID123450116
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)OC1CCC1(C)OC1CCC1(C2CCC3(CCC4OC4(C)CCC4OC4(C)C)OC3C2)CO1
InChIInChI=1S/C30H48O6/c1-25(2)20(32-25)8-12-27(5)22(34-27)10-15-29-14-7-19(17-24(29)36-29)30(18-31-30)16-11-23-28(6,35-23)13-9-21-26(3,4)33-21/h19-24H,7-18H2,1-6H3
InChIKeyLLGSZTABGZATGZ-UHFFFAOYSA-N
XLogP5.48
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane (CID 123450116) is 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane is CC1(C)OC1CCC1(C)OC1CCC1(C2CCC3(CCC4OC4(C)CCC4OC4(C)C)OC3C2)CO1.
What is the InChIKey of 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LLGSZTABGZATGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O6/c1-25(2)20(32-25)8-12-27(5)22(34-27)10-15-29-14-7-19(17-24(29)36-29)30(18-31-30)16-11-23-28(6,35-23)13-9-21-26(3,4)33-21/h19-24H,7-18H2,1-6H3.
What are the key properties of 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane?
1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 504.71 g/mol, XLogP of 5.48, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-[2-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 123450116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).