(3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan

C11H19FO3 — CID 138719459

IUPAC(3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
SMILESCOC1CO[C@H]2[C@@H]1OCC2(F)C(C)(C)C
InChIInChI=1S/C11H19FO3/c1-10(2,3)11(12)6-15-8-7(13-4)5-14-9(8)11/h7-9H,5-6H2,1-4H3/t7?,8-,9+,11?/m1/s1
InChIKeyXZKBBIHDWPDAPL-GWMJWBFUSA-N
MW218.27 g/mol
LogP1.55
Rot. Bonds1

About (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan

(3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan (PubChem CID 138719459) has the molecular formula C11H19FO3 and a molecular weight of 218.27 g/mol. Its IUPAC name is (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan.

Molecular Properties

Compound Name(3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
PubChem CID138719459
Molecular FormulaC11H19FO3
Molecular Weight218.27 g/mol
Exact Mass218.13
IUPAC Name(3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
SMILESCOC1CO[C@H]2[C@@H]1OCC2(F)C(C)(C)C
InChIInChI=1S/C11H19FO3/c1-10(2,3)11(12)6-15-8-7(13-4)5-14-9(8)11/h7-9H,5-6H2,1-4H3/t7?,8-,9+,11?/m1/s1
InChIKeyXZKBBIHDWPDAPL-GWMJWBFUSA-N
XLogP1.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The IUPAC name of (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan (CID 138719459) is (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan.
What is the SMILES notation for (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The canonical SMILES for (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan is COC1CO[C@H]2[C@@H]1OCC2(F)C(C)(C)C.
What is the InChIKey of (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The InChIKey is XZKBBIHDWPDAPL-GWMJWBFUSA-N. The full InChI is InChI=1S/C11H19FO3/c1-10(2,3)11(12)6-15-8-7(13-4)5-14-9(8)11/h7-9H,5-6H2,1-4H3/t7?,8-,9+,11?/m1/s1.
What are the key properties of (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
(3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan has a molecular weight of 218.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan is sourced from PubChem (CID 138719459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).