(1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid

C9H10INO6 — CID 70311963

IUPAC(1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
SMILESO=C1[C@@H]2CC(O)OC2[C@]2(C(=O)O)CO[C@@H](I)N12
InChIInChI=1S/C9H10INO6/c10-8-11-6(13)3-1-4(12)17-5(3)9(11,2-16-8)7(14)15/h3-5,8,12H,1-2H2,(H,14,15)/t3-,4?,5?,8+,9+/m1/s1
InChIKeyZYMOVHBIVVKREA-DGDSQABPSA-N
MW355.08 g/mol
LogP-0.88
Rot. Bonds1

About (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid

(1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid (PubChem CID 70311963) has the molecular formula C9H10INO6 and a molecular weight of 355.08 g/mol. Its IUPAC name is (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
PubChem CID70311963
Molecular FormulaC9H10INO6
Molecular Weight355.08 g/mol
Exact Mass354.96
IUPAC Name(1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
SMILESO=C1[C@@H]2CC(O)OC2[C@]2(C(=O)O)CO[C@@H](I)N12
InChIInChI=1S/C9H10INO6/c10-8-11-6(13)3-1-4(12)17-5(3)9(11,2-16-8)7(14)15/h3-5,8,12H,1-2H2,(H,14,15)/t3-,4?,5?,8+,9+/m1/s1
InChIKeyZYMOVHBIVVKREA-DGDSQABPSA-N
XLogP-0.88
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.08
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
The IUPAC name of (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid (CID 70311963) is (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid.
What is the SMILES notation for (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
The canonical SMILES for (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid is O=C1[C@@H]2CC(O)OC2[C@]2(C(=O)O)CO[C@@H](I)N12.
What is the InChIKey of (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
The InChIKey is ZYMOVHBIVVKREA-DGDSQABPSA-N. The full InChI is InChI=1S/C9H10INO6/c10-8-11-6(13)3-1-4(12)17-5(3)9(11,2-16-8)7(14)15/h3-5,8,12H,1-2H2,(H,14,15)/t3-,4?,5?,8+,9+/m1/s1.
What are the key properties of (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
(1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid has a molecular weight of 355.08 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9S)-4-hydroxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid is sourced from PubChem (CID 70311963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).