bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate

C14H16O7 — CID 94864447

IUPACbis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate
SMILESO=C(OC[C@@H]1CO1)[C@H]1C=C2O[C@@H]2C[C@H]1C(=O)OC[C@@H]1CO1
InChIInChI=1S/C14H16O7/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/h1,7-10,12H,2-6H2/t7-,8-,9-,10+,12+/m0/s1
InChIKeyRUNBDQGENXJZOO-OFKSJOQMSA-N
MW296.28 g/mol
LogP-0.21
Rot. Bonds6

About bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate

bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate (PubChem CID 94864447) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate.

Molecular Properties

Compound Namebis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate
PubChem CID94864447
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Namebis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate
SMILESO=C(OC[C@@H]1CO1)[C@H]1C=C2O[C@@H]2C[C@H]1C(=O)OC[C@@H]1CO1
InChIInChI=1S/C14H16O7/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/h1,7-10,12H,2-6H2/t7-,8-,9-,10+,12+/m0/s1
InChIKeyRUNBDQGENXJZOO-OFKSJOQMSA-N
XLogP-0.21
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.21
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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Frequently Asked Questions

What is the IUPAC name of bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate?
The IUPAC name of bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate (CID 94864447) is bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate.
What is the SMILES notation for bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate?
The canonical SMILES for bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate is O=C(OC[C@@H]1CO1)[C@H]1C=C2O[C@@H]2C[C@H]1C(=O)OC[C@@H]1CO1.
What is the InChIKey of bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate?
The InChIKey is RUNBDQGENXJZOO-OFKSJOQMSA-N. The full InChI is InChI=1S/C14H16O7/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/h1,7-10,12H,2-6H2/t7-,8-,9-,10+,12+/m0/s1.
What are the key properties of bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate?
bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate has a molecular weight of 296.28 g/mol, XLogP of -0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2S)-oxiran-2-yl]methyl] (3S,4R,6R)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylate is sourced from PubChem (CID 94864447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).