5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one

C13H19F3O5 — CID 162539521

IUPAC5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one
SMILESCOC1C(CCCC(=O)C(F)(F)F)O[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H19F3O5/c1-12(2)20-10-9(18-3)7(19-11(10)21-12)5-4-6-8(17)13(14,15)16/h7,9-11H,4-6H2,1-3H3/t7?,9?,10-,11-/m1/s1
InChIKeySPPXZDJZRUKNNR-LTCAWXSRSA-N
MW312.28 g/mol
LogP2.18
Rot. Bonds5

About 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one

5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one (PubChem CID 162539521) has the molecular formula C13H19F3O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one.

Molecular Properties

Compound Name5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one
PubChem CID162539521
Molecular FormulaC13H19F3O5
Molecular Weight312.28 g/mol
Exact Mass312.12
IUPAC Name5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one
SMILESCOC1C(CCCC(=O)C(F)(F)F)O[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H19F3O5/c1-12(2)20-10-9(18-3)7(19-11(10)21-12)5-4-6-8(17)13(14,15)16/h7,9-11H,4-6H2,1-3H3/t7?,9?,10-,11-/m1/s1
InChIKeySPPXZDJZRUKNNR-LTCAWXSRSA-N
XLogP2.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one?
The IUPAC name of 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one (CID 162539521) is 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one.
What is the SMILES notation for 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one?
The canonical SMILES for 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one is COC1C(CCCC(=O)C(F)(F)F)O[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one?
The InChIKey is SPPXZDJZRUKNNR-LTCAWXSRSA-N. The full InChI is InChI=1S/C13H19F3O5/c1-12(2)20-10-9(18-3)7(19-11(10)21-12)5-4-6-8(17)13(14,15)16/h7,9-11H,4-6H2,1-3H3/t7?,9?,10-,11-/m1/s1.
What are the key properties of 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one?
5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one has a molecular weight of 312.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one is sourced from PubChem (CID 162539521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).