(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol

C13H19N3O7 — CID 56964941

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O7/c1-13(2)22-11-10(20-3)9(21-12(11)23-13)7(17)4-15-5-8(14-6-15)16(18)19/h5-7,9-12,17H,4H2,1-3H3/t7-,9-,10+,11-,12-/m1/s1
InChIKeyGOXZSVMDRBJSRB-DVYMNCLGSA-N
MW329.31 g/mol
LogP0.04
Rot. Bonds5

About (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol

(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol (PubChem CID 56964941) has the molecular formula C13H19N3O7 and a molecular weight of 329.31 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol
PubChem CID56964941
Molecular FormulaC13H19N3O7
Molecular Weight329.31 g/mol
Exact Mass329.12
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O7/c1-13(2)22-11-10(20-3)9(21-12(11)23-13)7(17)4-15-5-8(14-6-15)16(18)19/h5-7,9-12,17H,4H2,1-3H3/t7-,9-,10+,11-,12-/m1/s1
InChIKeyGOXZSVMDRBJSRB-DVYMNCLGSA-N
XLogP0.04
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol (CID 56964941) is (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol?
The InChIKey is GOXZSVMDRBJSRB-DVYMNCLGSA-N. The full InChI is InChI=1S/C13H19N3O7/c1-13(2)22-11-10(20-3)9(21-12(11)23-13)7(17)4-15-5-8(14-6-15)16(18)19/h5-7,9-12,17H,4H2,1-3H3/t7-,9-,10+,11-,12-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol?
(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol has a molecular weight of 329.31 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-nitroimidazol-1-yl)ethanol is sourced from PubChem (CID 56964941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).