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

C10H19NO4 — CID 10242463

IUPAC(3aR,5R,6S,6aR)-5-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCN(C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C10H19NO4/c1-10(2)14-8-7(12)6(5-11(3)4)13-9(8)15-10/h6-9,12H,5H2,1-4H3/t6-,7+,8-,9-/m1/s1
InChIKeyBOALFOBKOFTNSP-BZNPZCIMSA-N
MW217.26 g/mol
LogP-0.21
Rot. Bonds2

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

(3aR,5R,6S,6aR)-5-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10242463) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(dimethylamino)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-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10242463
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(3aR,5R,6S,6aR)-5-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCN(C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C10H19NO4/c1-10(2)14-8-7(12)6(5-11(3)4)13-9(8)15-10/h6-9,12H,5H2,1-4H3/t6-,7+,8-,9-/m1/s1
InChIKeyBOALFOBKOFTNSP-BZNPZCIMSA-N
XLogP-0.21
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(dimethylamino)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-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10242463) is (3aR,5R,6S,6aR)-5-[(dimethylamino)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-[(dimethylamino)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-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CN(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-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is BOALFOBKOFTNSP-BZNPZCIMSA-N. The full InChI is InChI=1S/C10H19NO4/c1-10(2)14-8-7(12)6(5-11(3)4)13-9(8)15-10/h6-9,12H,5H2,1-4H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 217.26 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10242463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).