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

C13H24O3 — CID 163610211

IUPAC(3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-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]2OCCC(C)(C)C
InChIInChI=1S/C13H24O3/c1-9-7-15-12-10(8-16-11(9)12)14-6-5-13(2,3)4/h9-12H,5-8H2,1-4H3/t9-,10+,11-,12-/m1/s1
InChIKeyHFGGYMCALZLUAM-WRWGMCAJSA-N
MW228.33 g/mol
LogP2.24
Rot. Bonds3

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

(3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 163610211) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID163610211
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-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]2OCCC(C)(C)C
InChIInChI=1S/C13H24O3/c1-9-7-15-12-10(8-16-11(9)12)14-6-5-13(2,3)4/h9-12H,5-8H2,1-4H3/t9-,10+,11-,12-/m1/s1
InChIKeyHFGGYMCALZLUAM-WRWGMCAJSA-N
XLogP2.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 163610211) is (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-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]2OCCC(C)(C)C.
What is the InChIKey of (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is HFGGYMCALZLUAM-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H24O3/c1-9-7-15-12-10(8-16-11(9)12)14-6-5-13(2,3)4/h9-12H,5-8H2,1-4H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 228.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-6-(3,3-dimethylbutoxy)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 163610211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).