1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one

C13H15NO4 — CID 23522804

IUPAC1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one
SMILESCC1(O)CCC2(CC1)OC(=O)c1c2ccc[n+]1[O-]
InChIInChI=1S/C13H15NO4/c1-12(16)4-6-13(7-5-12)9-3-2-8-14(17)10(9)11(15)18-13/h2-3,8,16H,4-7H2,1H3
InChIKeyNBACPBGJQQYKKE-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.01
Rot. Bonds

About 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one

1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one (PubChem CID 23522804) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one.

Molecular Properties

Compound Name1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one
PubChem CID23522804
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one
SMILESCC1(O)CCC2(CC1)OC(=O)c1c2ccc[n+]1[O-]
InChIInChI=1S/C13H15NO4/c1-12(16)4-6-13(7-5-12)9-3-2-8-14(17)10(9)11(15)18-13/h2-3,8,16H,4-7H2,1H3
InChIKeyNBACPBGJQQYKKE-UHFFFAOYSA-N
XLogP1.01
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one?
The IUPAC name of 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one (CID 23522804) is 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one.
What is the SMILES notation for 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one?
The canonical SMILES for 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one is CC1(O)CCC2(CC1)OC(=O)c1c2ccc[n+]1[O-].
What is the InChIKey of 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one?
The InChIKey is NBACPBGJQQYKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-12(16)4-6-13(7-5-12)9-3-2-8-14(17)10(9)11(15)18-13/h2-3,8,16H,4-7H2,1H3.
What are the key properties of 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one?
1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one has a molecular weight of 249.27 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-methyl-1'-oxidospiro[cyclohexane-4,5'-furo[3,4-b]pyridin-1-ium]-7'-one is sourced from PubChem (CID 23522804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).