(3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C8H12F2O2 — CID 58208586

IUPAC(3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESC[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2C(F)F
InChIInChI=1S/C8H12F2O2/c1-4-2-11-7-5(8(9)10)3-12-6(4)7/h4-8H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1
InChIKeyLJJIDWPSWZJIII-XZBKPIIZSA-N
MW178.18 g/mol
LogP1.30
Rot. Bonds1

About (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 58208586) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID58208586
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESC[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2C(F)F
InChIInChI=1S/C8H12F2O2/c1-4-2-11-7-5(8(9)10)3-12-6(4)7/h4-8H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1
InChIKeyLJJIDWPSWZJIII-XZBKPIIZSA-N
XLogP1.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 58208586) is (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2C(F)F.
What is the InChIKey of (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is LJJIDWPSWZJIII-XZBKPIIZSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-4-2-11-7-5(8(9)10)3-12-6(4)7/h4-8H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1.
What are the key properties of (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 178.18 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 58208586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).