ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate

C11H14O5 — CID 15175283

IUPACethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@]2(C)OC(=O)C[C@@H]12
InChIInChI=1S/C11H14O5/c1-4-14-10(13)9-6(2)15-11(3)7(9)5-8(12)16-11/h7H,4-5H2,1-3H3/t7-,11-/m0/s1
InChIKeyRNPDFDWYRXKZPW-CPCISQLKSA-N
MW226.23 g/mol
LogP1.13
Rot. Bonds2

About ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate

ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate (PubChem CID 15175283) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
PubChem CID15175283
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@]2(C)OC(=O)C[C@@H]12
InChIInChI=1S/C11H14O5/c1-4-14-10(13)9-6(2)15-11(3)7(9)5-8(12)16-11/h7H,4-5H2,1-3H3/t7-,11-/m0/s1
InChIKeyRNPDFDWYRXKZPW-CPCISQLKSA-N
XLogP1.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate with MolForge

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Related Compounds

ethyl 3-ethyl-2,2,5-trimethyl-3H-furan-4-carboxylate
CID 10774906
3-O-ethyl 6a-O-methyl (3aS,6aS)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3,6a-dicarboxylate
CID 102238445
diethyl 2,7-dimethyl-1,6-dioxaspiro[4.4]nona-2,7-diene-3,8-dicarboxylate
CID 15175272
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 3-[[2,2-bis(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-3H-furan-3-yl]methyl]-2,2-bis(4-chlorophenyl)-5-methyl-3H-furan-4-carboxylate
CID 14912358
ethyl 3-ethyl-5-methyl-2-oxo-3H-furan-4-carboxylate
CID 13235605
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658179
diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate
CID 14200253
ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 11035552
ethyl (4S)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 132547002
ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 102432390

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate (CID 15175283) is ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate is CCOC(=O)C1=C(C)O[C@@]2(C)OC(=O)C[C@@H]12.
What is the InChIKey of ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate?
The InChIKey is RNPDFDWYRXKZPW-CPCISQLKSA-N. The full InChI is InChI=1S/C11H14O5/c1-4-14-10(13)9-6(2)15-11(3)7(9)5-8(12)16-11/h7H,4-5H2,1-3H3/t7-,11-/m0/s1.
What are the key properties of ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate?
ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate is sourced from PubChem (CID 15175283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).