3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate

C10H12O5 — CID 14243127

IUPAC3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H](O1)[C@@H]2C(=O)OC
InChIInChI=1S/C10H12O5/c1-3-14-9(11)6-4-5-7(8(5)15-6)10(12)13-2/h4-5,7-8H,3H2,1-2H3/t5-,7-,8-/m1/s1
InChIKeyBVRGAAPXFDESCB-LPBLVHEISA-N
MW212.20 g/mol
LogP0.25
Rot. Bonds3

About 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate (PubChem CID 14243127) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
PubChem CID14243127
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H](O1)[C@@H]2C(=O)OC
InChIInChI=1S/C10H12O5/c1-3-14-9(11)6-4-5-7(8(5)15-6)10(12)13-2/h4-5,7-8H,3H2,1-2H3/t5-,7-,8-/m1/s1
InChIKeyBVRGAAPXFDESCB-LPBLVHEISA-N
XLogP0.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate (CID 14243127) is 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate is CCOC(=O)C1=C[C@H]2[C@@H](O1)[C@@H]2C(=O)OC.
What is the InChIKey of 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The InChIKey is BVRGAAPXFDESCB-LPBLVHEISA-N. The full InChI is InChI=1S/C10H12O5/c1-3-14-9(11)6-4-5-7(8(5)15-6)10(12)13-2/h4-5,7-8H,3H2,1-2H3/t5-,7-,8-/m1/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate is sourced from PubChem (CID 14243127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).