6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate

C10H11BrO5 — CID 101378288

IUPAC6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OC(C(=O)OC)=C(Br)[C@H]21
InChIInChI=1S/C10H11BrO5/c1-3-15-9(12)5-4-6(11)8(10(13)14-2)16-7(4)5/h4-5,7H,3H2,1-2H3/t4-,5+,7+/m1/s1
InChIKeyYSALDQXFLVJWHG-ZDLURKLDSA-N
MW291.10 g/mol
LogP0.97
Rot. Bonds3

About 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate

6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate (PubChem CID 101378288) has the molecular formula C10H11BrO5 and a molecular weight of 291.10 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
PubChem CID101378288
Molecular FormulaC10H11BrO5
Molecular Weight291.10 g/mol
Exact Mass289.98
IUPAC Name6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OC(C(=O)OC)=C(Br)[C@H]21
InChIInChI=1S/C10H11BrO5/c1-3-15-9(12)5-4-6(11)8(10(13)14-2)16-7(4)5/h4-5,7H,3H2,1-2H3/t4-,5+,7+/m1/s1
InChIKeyYSALDQXFLVJWHG-ZDLURKLDSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate (CID 101378288) is 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2OC(C(=O)OC)=C(Br)[C@H]21.
What is the InChIKey of 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The InChIKey is YSALDQXFLVJWHG-ZDLURKLDSA-N. The full InChI is InChI=1S/C10H11BrO5/c1-3-15-9(12)5-4-6(11)8(10(13)14-2)16-7(4)5/h4-5,7H,3H2,1-2H3/t4-,5+,7+/m1/s1.
What are the key properties of 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate has a molecular weight of 291.10 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate is sourced from PubChem (CID 101378288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).