7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane

C14H18O8 — CID 174742819

IUPAC7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.O=C(O)C1C=C2OC2CC1C(=O)O
InChIInChI=1S/C8H8O5.C6H10O3/c9-7(10)3-1-5-6(13-5)2-4(3)8(11)12;1(5-3-8-5)7-2-6-4-9-6/h1,3-4,6H,2H2,(H,9,10)(H,11,12);5-6H,1-4H2
InChIKeyDTEKCCCEVNVAHV-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.12
Rot. Bonds6

About 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane

7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 174742819) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID174742819
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.O=C(O)C1C=C2OC2CC1C(=O)O
InChIInChI=1S/C8H8O5.C6H10O3/c9-7(10)3-1-5-6(13-5)2-4(3)8(11)12;1(5-3-8-5)7-2-6-4-9-6/h1,3-4,6H,2H2,(H,9,10)(H,11,12);5-6H,1-4H2
InChIKeyDTEKCCCEVNVAHV-UHFFFAOYSA-N
XLogP-0.12
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 174742819) is 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.O=C(O)C1C=C2OC2CC1C(=O)O.
What is the InChIKey of 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is DTEKCCCEVNVAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5.C6H10O3/c9-7(10)3-1-5-6(13-5)2-4(3)8(11)12;1(5-3-8-5)7-2-6-4-9-6/h1,3-4,6H,2H2,(H,9,10)(H,11,12);5-6H,1-4H2.
What are the key properties of 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane?
7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 314.29 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 174742819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).