ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate

C10H13F3O4 — CID 56849939

IUPACethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)C[C@@H]2CCO[C@@H]2O1
InChIInChI=1S/C10H13F3O4/c1-2-15-8(14)9(10(11,12)13)5-6-3-4-16-7(6)17-9/h6-7H,2-5H2,1H3/t6-,7+,9-/m0/s1
InChIKeyHFUXLZGJUJNVTM-OOZYFLPDSA-N
MW254.20 g/mol
LogP1.63
Rot. Bonds2

About ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate

ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate (PubChem CID 56849939) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate
PubChem CID56849939
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Nameethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)C[C@@H]2CCO[C@@H]2O1
InChIInChI=1S/C10H13F3O4/c1-2-15-8(14)9(10(11,12)13)5-6-3-4-16-7(6)17-9/h6-7H,2-5H2,1H3/t6-,7+,9-/m0/s1
InChIKeyHFUXLZGJUJNVTM-OOZYFLPDSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate?
The IUPAC name of ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate (CID 56849939) is ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate.
What is the SMILES notation for ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate?
The canonical SMILES for ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate is CCOC(=O)[C@]1(C(F)(F)F)C[C@@H]2CCO[C@@H]2O1.
What is the InChIKey of ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate?
The InChIKey is HFUXLZGJUJNVTM-OOZYFLPDSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-2-15-8(14)9(10(11,12)13)5-6-3-4-16-7(6)17-9/h6-7H,2-5H2,1H3/t6-,7+,9-/m0/s1.
What are the key properties of ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate?
ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate has a molecular weight of 254.20 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5S,6aR)-5-(trifluoromethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-carboxylate is sourced from PubChem (CID 56849939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).