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

C14H25FO3 — CID 139315720

IUPAC(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
SMILESCC(C)(C)O[C@@H]1CO[C@H]2[C@@H]1OCC2(F)C(C)(C)C
InChIInChI=1S/C14H25FO3/c1-12(2,3)14(15)8-17-10-9(7-16-11(10)14)18-13(4,5)6/h9-11H,7-8H2,1-6H3/t9-,10-,11+,14?/m1/s1
InChIKeyYXLFUCOIBXUMCZ-YKLVJOERSA-N
MW260.35 g/mol
LogP2.72
Rot. Bonds1

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

(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan (PubChem CID 139315720) has the molecular formula C14H25FO3 and a molecular weight of 260.35 g/mol. Its IUPAC name is (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan.

Molecular Properties

Compound Name(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
PubChem CID139315720
Molecular FormulaC14H25FO3
Molecular Weight260.35 g/mol
Exact Mass260.18
IUPAC Name(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
SMILESCC(C)(C)O[C@@H]1CO[C@H]2[C@@H]1OCC2(F)C(C)(C)C
InChIInChI=1S/C14H25FO3/c1-12(2,3)14(15)8-17-10-9(7-16-11(10)14)18-13(4,5)6/h9-11H,7-8H2,1-6H3/t9-,10-,11+,14?/m1/s1
InChIKeyYXLFUCOIBXUMCZ-YKLVJOERSA-N
XLogP2.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan with MolForge

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Related Compounds

(3aR,6aS)-6-tert-butyl-6-fluoro-3-methoxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 138719459
(3aR,6aS)-6-fluoro-3-methoxy-6-propan-2-yl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 138719581
(3R,3aR,6aS)-6-fluoro-6-(2-methylpentan-2-yl)-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 139315396
(3R,3aR,6aS)-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 139315603
(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-(2-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 139315851
(3R,3aR,6aS)-6-(2,2-dimethylpropyl)-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 141687795
3-Fluoro-2-(2-methylpentan-2-yl)-5-(2-methylpentan-2-yloxymethyl)-4-propan-2-yloxyoxolane
CID 167283417
(2S,3R,5R)-2-tert-butyl-3-fluoro-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolane
CID 167387595
(3S,3aR,6aS)-3-tert-butyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 170368457
(2S,3S,5R)-2-tert-butyl-3-fluoro-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolane
CID 177125381
4-Tert-butyl-2-(oxolan-2-yl)oxolane
CID 22111453
(1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane
CID 58338772

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The IUPAC name of (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan (CID 139315720) is (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan.
What is the SMILES notation for (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The canonical SMILES for (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan is CC(C)(C)O[C@@H]1CO[C@H]2[C@@H]1OCC2(F)C(C)(C)C.
What is the InChIKey of (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The InChIKey is YXLFUCOIBXUMCZ-YKLVJOERSA-N. The full InChI is InChI=1S/C14H25FO3/c1-12(2,3)14(15)8-17-10-9(7-16-11(10)14)18-13(4,5)6/h9-11H,7-8H2,1-6H3/t9-,10-,11+,14?/m1/s1.
What are the key properties of (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan has a molecular weight of 260.35 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-[(2-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan is sourced from PubChem (CID 139315720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).