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

C13H18INO6 — CID 70312208

IUPAC(1S,6R,9S)-4-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
SMILESCCCCOC1C[C@H]2C(=O)N3[C@H](I)OC[C@@]3(C(=O)O)C2O1
InChIInChI=1S/C13H18INO6/c1-2-3-4-19-8-5-7-9(21-8)13(11(17)18)6-20-12(14)15(13)10(7)16/h7-9,12H,2-6H2,1H3,(H,17,18)/t7-,8?,9?,12+,13+/m1/s1
InChIKeyNTEQDSXEMLOULL-DHTZYZALSA-N
MW411.19 g/mol
LogP0.95
Rot. Bonds5

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

(1S,6R,9S)-4-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid (PubChem CID 70312208) has the molecular formula C13H18INO6 and a molecular weight of 411.19 g/mol. Its IUPAC name is (1S,6R,9S)-4-butoxy-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-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
PubChem CID70312208
Molecular FormulaC13H18INO6
Molecular Weight411.19 g/mol
Exact Mass411.02
IUPAC Name(1S,6R,9S)-4-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
SMILESCCCCOC1C[C@H]2C(=O)N3[C@H](I)OC[C@@]3(C(=O)O)C2O1
InChIInChI=1S/C13H18INO6/c1-2-3-4-19-8-5-7-9(21-8)13(11(17)18)6-20-12(14)15(13)10(7)16/h7-9,12H,2-6H2,1H3,(H,17,18)/t7-,8?,9?,12+,13+/m1/s1
InChIKeyNTEQDSXEMLOULL-DHTZYZALSA-N
XLogP0.95
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-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-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid (CID 70312208) is (1S,6R,9S)-4-butoxy-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-butoxy-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-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid is CCCCOC1C[C@H]2C(=O)N3[C@H](I)OC[C@@]3(C(=O)O)C2O1.
What is the InChIKey of (1S,6R,9S)-4-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
The InChIKey is NTEQDSXEMLOULL-DHTZYZALSA-N. The full InChI is InChI=1S/C13H18INO6/c1-2-3-4-19-8-5-7-9(21-8)13(11(17)18)6-20-12(14)15(13)10(7)16/h7-9,12H,2-6H2,1H3,(H,17,18)/t7-,8?,9?,12+,13+/m1/s1.
What are the key properties of (1S,6R,9S)-4-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
(1S,6R,9S)-4-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid has a molecular weight of 411.19 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9S)-4-butoxy-9-iodo-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid is sourced from PubChem (CID 70312208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).