[(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate

C13H12NO3+ — CID 59993841

IUPAC[(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate
SMILESCC(=O)O[C@@H]1Oc2cccc3ccc(C)[n+]1c23
InChIInChI=1S/C13H12NO3/c1-8-6-7-10-4-3-5-11-12(10)14(8)13(17-11)16-9(2)15/h3-7,13H,1-2H3/q+1/t13-/m1/s1
InChIKeyRYDMJJIRRHPOBJ-CYBMUJFWSA-N
MW230.24 g/mol
LogP1.85
Rot. Bonds1

About [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate

[(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate (PubChem CID 59993841) has the molecular formula C13H12NO3+ and a molecular weight of 230.24 g/mol. Its IUPAC name is [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate
PubChem CID59993841
Molecular FormulaC13H12NO3+
Molecular Weight230.24 g/mol
Exact Mass230.08
IUPAC Name[(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate
SMILESCC(=O)O[C@@H]1Oc2cccc3ccc(C)[n+]1c23
InChIInChI=1S/C13H12NO3/c1-8-6-7-10-4-3-5-11-12(10)14(8)13(17-11)16-9(2)15/h3-7,13H,1-2H3/q+1/t13-/m1/s1
InChIKeyRYDMJJIRRHPOBJ-CYBMUJFWSA-N
XLogP1.85
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate?
The IUPAC name of [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate (CID 59993841) is [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate.
What is the SMILES notation for [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate?
The canonical SMILES for [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate is CC(=O)O[C@@H]1Oc2cccc3ccc(C)[n+]1c23.
What is the InChIKey of [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate?
The InChIKey is RYDMJJIRRHPOBJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H12NO3/c1-8-6-7-10-4-3-5-11-12(10)14(8)13(17-11)16-9(2)15/h3-7,13H,1-2H3/q+1/t13-/m1/s1.
What are the key properties of [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate?
[(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate has a molecular weight of 230.24 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate is sourced from PubChem (CID 59993841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).