[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate

C23H28NO5+ — CID 19605911

IUPAC[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cc2c(OC(C)=O)cccc2cc1C[N+]1(C)C2CCC1CC(O)C2
InChIInChI=1S/C23H28NO5/c1-14(25)28-22-6-4-5-16-9-17(23(12-21(16)22)29-15(2)26)13-24(3)18-7-8-19(24)11-20(27)10-18/h4-6,9,12,18-20,27H,7-8,10-11,13H2,1-3H3/q+1
InChIKeyHZLDUTVQUYGINB-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.32
Rot. Bonds4

About [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate

[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate (PubChem CID 19605911) has the molecular formula C23H28NO5+ and a molecular weight of 398.48 g/mol. Its IUPAC name is [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate
PubChem CID19605911
Molecular FormulaC23H28NO5+
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cc2c(OC(C)=O)cccc2cc1C[N+]1(C)C2CCC1CC(O)C2
InChIInChI=1S/C23H28NO5/c1-14(25)28-22-6-4-5-16-9-17(23(12-21(16)22)29-15(2)26)13-24(3)18-7-8-19(24)11-20(27)10-18/h4-6,9,12,18-20,27H,7-8,10-11,13H2,1-3H3/q+1
InChIKeyHZLDUTVQUYGINB-UHFFFAOYSA-N
XLogP3.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate?
The IUPAC name of [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate (CID 19605911) is [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate.
What is the SMILES notation for [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate?
The canonical SMILES for [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate is CC(=O)Oc1cc2c(OC(C)=O)cccc2cc1C[N+]1(C)C2CCC1CC(O)C2.
What is the InChIKey of [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate?
The InChIKey is HZLDUTVQUYGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28NO5/c1-14(25)28-22-6-4-5-16-9-17(23(12-21(16)22)29-15(2)26)13-24(3)18-7-8-19(24)11-20(27)10-18/h4-6,9,12,18-20,27H,7-8,10-11,13H2,1-3H3/q+1.
What are the key properties of [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate?
[7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate has a molecular weight of 398.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-6-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]naphthalen-1-yl] acetate is sourced from PubChem (CID 19605911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).