bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C14H18O7 — CID 13209908

IUPACbis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESO=C(OCC1CO1)C1CC2OC2CC1C(=O)OCC1CO1
InChIInChI=1S/C14H18O7/c15-13(19-5-7-3-17-7)9-1-11-12(21-11)2-10(9)14(16)20-6-8-4-18-8/h7-12H,1-6H2
InChIKeyITZGNPZZAICLKA-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.34
Rot. Bonds6

About bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 13209908) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID13209908
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namebis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESO=C(OCC1CO1)C1CC2OC2CC1C(=O)OCC1CO1
InChIInChI=1S/C14H18O7/c15-13(19-5-7-3-17-7)9-1-11-12(21-11)2-10(9)14(16)20-6-8-4-18-8/h7-12H,1-6H2
InChIKeyITZGNPZZAICLKA-UHFFFAOYSA-N
XLogP-0.34
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-Methyl-7-oxabicyclo(4.1.0)hept-3-yl)methyl 4-methyl-7-oxabicyclo(4.1.0)heptane-3-carboxylate
CID 61094
Cyclohexane-1,2-dicarboxylic acid bis(oxiranylmethyl) ester
CID 21660
Bis(2-ethylhexyl)-4,5-epoxycyclohexane-1,2-dicarboxylate
CID 202332
Bis(8-methylnonyl) 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 198054
Didecyl 4,5-epoxycyclohexane-1,2-dicarboxylate
CID 121494068
Didecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 107173
Dimethyl 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 304407
Hexahydrooxireno[f][2]benzofuran-3,5-dione
CID 229113
Diethyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 263193
7-Oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
CID 22006009
Epoxycyclohexylmethyl-3,4-epoxycyclohexylcarboxylate
CID 102194899
3-(4-(((4-(Butoxycarbonyl)-7-oxabicyclo(4.1.0)hept-3-yl)carbonyl)oxy)butyl) 4-butyl 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 243484

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 13209908) is bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is O=C(OCC1CO1)C1CC2OC2CC1C(=O)OCC1CO1.
What is the InChIKey of bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is ITZGNPZZAICLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c15-13(19-5-7-3-17-7)9-1-11-12(21-11)2-10(9)14(16)20-6-8-4-18-8/h7-12H,1-6H2.
What are the key properties of bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 298.29 g/mol, XLogP of -0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 13209908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).