1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone

C22H26NO5+ — CID 59565139

IUPAC1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone
SMILESCOc1c2c(cc3c1C(CC(=O)c1ccc(O)c(C)c1)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C22H25NO5/c1-13-9-14(5-6-17(13)24)18(25)11-16-20-15(7-8-23(16,2)3)10-19-21(22(20)26-4)28-12-27-19/h5-6,9-10,16H,7-8,11-12H2,1-4H3/p+1
InChIKeyZTJNUYTXOSDPAU-UHFFFAOYSA-O
MW384.45 g/mol
LogP3.38
Rot. Bonds4

About 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone

1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone (PubChem CID 59565139) has the molecular formula C22H26NO5+ and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone
PubChem CID59565139
Molecular FormulaC22H26NO5+
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone
SMILESCOc1c2c(cc3c1C(CC(=O)c1ccc(O)c(C)c1)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C22H25NO5/c1-13-9-14(5-6-17(13)24)18(25)11-16-20-15(7-8-23(16,2)3)10-19-21(22(20)26-4)28-12-27-19/h5-6,9-10,16H,7-8,11-12H2,1-4H3/p+1
InChIKeyZTJNUYTXOSDPAU-UHFFFAOYSA-O
XLogP3.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone (CID 59565139) is 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone is COc1c2c(cc3c1C(CC(=O)c1ccc(O)c(C)c1)[N+](C)(C)CC3)OCO2.
What is the InChIKey of 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone?
The InChIKey is ZTJNUYTXOSDPAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25NO5/c1-13-9-14(5-6-17(13)24)18(25)11-16-20-15(7-8-23(16,2)3)10-19-21(22(20)26-4)28-12-27-19/h5-6,9-10,16H,7-8,11-12H2,1-4H3/p+1.
What are the key properties of 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone?
1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone has a molecular weight of 384.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone is sourced from PubChem (CID 59565139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).