(3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C7H9F3O3 — CID 141410117

IUPAC(3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@H]1OC[C@@H]2C(F)(F)F
InChIInChI=1S/C7H9F3O3/c8-7(9,10)3-1-12-6-4(11)2-13-5(3)6/h3-6,11H,1-2H2/t3-,4+,5+,6-/m0/s1
InChIKeyNVBLIUUVGIUOBG-KCDKBNATSA-N
MW198.14 g/mol
LogP0.32
Rot. Bonds

About (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 141410117) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID141410117
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name(3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@H]1OC[C@@H]2C(F)(F)F
InChIInChI=1S/C7H9F3O3/c8-7(9,10)3-1-12-6-4(11)2-13-5(3)6/h3-6,11H,1-2H2/t3-,4+,5+,6-/m0/s1
InChIKeyNVBLIUUVGIUOBG-KCDKBNATSA-N
XLogP0.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 141410117) is (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is O[C@@H]1CO[C@H]2[C@H]1OC[C@@H]2C(F)(F)F.
What is the InChIKey of (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is NVBLIUUVGIUOBG-KCDKBNATSA-N. The full InChI is InChI=1S/C7H9F3O3/c8-7(9,10)3-1-12-6-4(11)2-13-5(3)6/h3-6,11H,1-2H2/t3-,4+,5+,6-/m0/s1.
What are the key properties of (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 198.14 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-3-(trifluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 141410117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).