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

C16H29FO3 — CID 139315851

IUPAC(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-(2-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
SMILESCCCC(C)(C)O[C@@H]1CO[C@H]2[C@@H]1OCC2(F)C(C)(C)C
InChIInChI=1S/C16H29FO3/c1-7-8-15(5,6)20-11-9-18-13-12(11)19-10-16(13,17)14(2,3)4/h11-13H,7-10H2,1-6H3/t11-,12-,13+,16?/m1/s1
InChIKeyOBRLYLMILRTBDW-ABUXHAGHSA-N
MW288.40 g/mol
LogP3.50
Rot. Bonds4

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

(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-(2-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan (PubChem CID 139315851) has the molecular formula C16H29FO3 and a molecular weight of 288.40 g/mol. Its IUPAC name is (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-(2-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
PubChem CID139315851
Molecular FormulaC16H29FO3
Molecular Weight288.40 g/mol
Exact Mass288.21
IUPAC Name(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-(2-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
SMILESCCCC(C)(C)O[C@@H]1CO[C@H]2[C@@H]1OCC2(F)C(C)(C)C
InChIInChI=1S/C16H29FO3/c1-7-8-15(5,6)20-11-9-18-13-12(11)19-10-16(13,17)14(2,3)4/h11-13H,7-10H2,1-6H3/t11-,12-,13+,16?/m1/s1
InChIKeyOBRLYLMILRTBDW-ABUXHAGHSA-N
XLogP3.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

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-methylpropan-2-yl)oxy]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 139315720
(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
3-Propan-2-yl-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 59178155
6-Methoxy-3-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 68060657

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-(2-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan (CID 139315851) is (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-(2-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan is CCCC(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-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The InChIKey is OBRLYLMILRTBDW-ABUXHAGHSA-N. The full InChI is InChI=1S/C16H29FO3/c1-7-8-15(5,6)20-11-9-18-13-12(11)19-10-16(13,17)14(2,3)4/h11-13H,7-10H2,1-6H3/t11-,12-,13+,16?/m1/s1.
What are the key properties of (3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-(2-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
(3R,3aR,6aS)-6-tert-butyl-6-fluoro-3-(2-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan has a molecular weight of 288.40 g/mol, XLogP of 3.50, 4 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-methylpentan-2-yloxy)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan is sourced from PubChem (CID 139315851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).