(3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene

C13H13F3O4 — CID 110135092

IUPAC(3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene
SMILESCO[C@H]1c2cc(OC(F)(F)F)ccc2O[C@H]2OCC[C@H]21
InChIInChI=1S/C13H13F3O4/c1-17-11-8-4-5-18-12(8)19-10-3-2-7(6-9(10)11)20-13(14,15)16/h2-3,6,8,11-12H,4-5H2,1H3/t8-,11+,12+/m0/s1
InChIKeyCALAAVKLKGTYFX-XXILOJSOSA-N
MW290.24 g/mol
LogP3.03
Rot. Bonds2

About (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene

(3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene (PubChem CID 110135092) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene.

Molecular Properties

Compound Name(3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene
PubChem CID110135092
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name(3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene
SMILESCO[C@H]1c2cc(OC(F)(F)F)ccc2O[C@H]2OCC[C@H]21
InChIInChI=1S/C13H13F3O4/c1-17-11-8-4-5-18-12(8)19-10-3-2-7(6-9(10)11)20-13(14,15)16/h2-3,6,8,11-12H,4-5H2,1H3/t8-,11+,12+/m0/s1
InChIKeyCALAAVKLKGTYFX-XXILOJSOSA-N
XLogP3.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene?
The IUPAC name of (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene (CID 110135092) is (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene.
What is the SMILES notation for (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene?
The canonical SMILES for (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene is CO[C@H]1c2cc(OC(F)(F)F)ccc2O[C@H]2OCC[C@H]21.
What is the InChIKey of (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene?
The InChIKey is CALAAVKLKGTYFX-XXILOJSOSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-17-11-8-4-5-18-12(8)19-10-3-2-7(6-9(10)11)20-13(14,15)16/h2-3,6,8,11-12H,4-5H2,1H3/t8-,11+,12+/m0/s1.
What are the key properties of (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene?
(3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene has a molecular weight of 290.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene is sourced from PubChem (CID 110135092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).