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

C10H14O5 — CID 101378284

IUPAC6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@H](C(=O)OC)O[C@@H]21
InChIInChI=1S/C10H14O5/c1-3-14-10(12)7-5-4-6(9(11)13-2)15-8(5)7/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKeyMMEXHJQCJJLRBD-YWIQKCBGSA-N
MW214.22 g/mol
LogP0.13
Rot. Bonds3

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

6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate (PubChem CID 101378284) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate
PubChem CID101378284
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@H](C(=O)OC)O[C@@H]21
InChIInChI=1S/C10H14O5/c1-3-14-10(12)7-5-4-6(9(11)13-2)15-8(5)7/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKeyMMEXHJQCJJLRBD-YWIQKCBGSA-N
XLogP0.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate with MolForge

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Related Compounds

ethyl (4R)-4-methyloxetane-2-carboxylate
CID 178051520
ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
methyl (2R,4R)-4-methyloxetane-2-carboxylate
CID 77068268
dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate
CID 92523864
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate (CID 101378284) is 6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate is CCOC(=O)[C@H]1[C@@H]2C[C@H](C(=O)OC)O[C@@H]21.
What is the InChIKey of 6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate?
The InChIKey is MMEXHJQCJJLRBD-YWIQKCBGSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-14-10(12)7-5-4-6(9(11)13-2)15-8(5)7/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m0/s1.
What are the key properties of 6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.13, 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 (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate is sourced from PubChem (CID 101378284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).