bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C40H64O12 — CID 89216399

IUPACbis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCOCCOC(=O)C1CC2(CCC3OC3(C)CCC3OC3(C)C)OC2C(CC2OC2(C)CCC2OC2(C)CCC2OC2(C)C)C1C(=O)OCCOC
InChIInChI=1S/C40H64O12/c1-35(2)26(47-35)10-14-37(5)28(49-37)12-16-39(7)30(51-39)22-24-31(34(42)46-21-19-44-9)25(33(41)45-20-18-43-8)23-40(32(24)52-40)17-13-29-38(6,50-29)15-11-27-36(3,4)48-27/h24-32H,10-23H2,1-9H3
InChIKeyNAEKQRUKIQPAKU-UHFFFAOYSA-N
MW736.94 g/mol
LogP5.09
Rot. Bonds22

About bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 89216399) has the molecular formula C40H64O12 and a molecular weight of 736.94 g/mol. Its IUPAC name is bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID89216399
Molecular FormulaC40H64O12
Molecular Weight736.94 g/mol
Exact Mass736.44
IUPAC Namebis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCOCCOC(=O)C1CC2(CCC3OC3(C)CCC3OC3(C)C)OC2C(CC2OC2(C)CCC2OC2(C)CCC2OC2(C)C)C1C(=O)OCCOC
InChIInChI=1S/C40H64O12/c1-35(2)26(47-35)10-14-37(5)28(49-37)12-16-39(7)30(51-39)22-24-31(34(42)46-21-19-44-9)25(33(41)45-20-18-43-8)23-40(32(24)52-40)17-13-29-38(6,50-29)15-11-27-36(3,4)48-27/h24-32H,10-23H2,1-9H3
InChIKeyNAEKQRUKIQPAKU-UHFFFAOYSA-N
XLogP5.09
TPSA146.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 89216399) is bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is COCCOC(=O)C1CC2(CCC3OC3(C)CCC3OC3(C)C)OC2C(CC2OC2(C)CCC2OC2(C)CCC2OC2(C)C)C1C(=O)OCCOC.
What is the InChIKey of bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is NAEKQRUKIQPAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O12/c1-35(2)26(47-35)10-14-37(5)28(49-37)12-16-39(7)30(51-39)22-24-31(34(42)46-21-19-44-9)25(33(41)45-20-18-43-8)23-40(32(24)52-40)17-13-29-38(6,50-29)15-11-27-36(3,4)48-27/h24-32H,10-23H2,1-9H3.
What are the key properties of bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 736.94 g/mol, XLogP of 5.09, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 89216399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).