(3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C13H26N2O4 — CID 10378646

IUPAC(3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCN(C)CCN(C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H26N2O4/c1-13(2)18-11-10(16)9(17-12(11)19-13)8-15(5)7-6-14(3)4/h9-12,16H,6-8H2,1-5H3/t9-,10+,11-,12-/m1/s1
InChIKeyWGBRFGLWZVXVLW-WRWGMCAJSA-N
MW274.36 g/mol
LogP-0.28
Rot. Bonds5

About (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10378646) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10378646
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCN(C)CCN(C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H26N2O4/c1-13(2)18-11-10(16)9(17-12(11)19-13)8-15(5)7-6-14(3)4/h9-12,16H,6-8H2,1-5H3/t9-,10+,11-,12-/m1/s1
InChIKeyWGBRFGLWZVXVLW-WRWGMCAJSA-N
XLogP-0.28
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10378646) is (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CN(C)CCN(C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is WGBRFGLWZVXVLW-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-13(2)18-11-10(16)9(17-12(11)19-13)8-15(5)7-6-14(3)4/h9-12,16H,6-8H2,1-5H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 274.36 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10378646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).