(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol

C22H28NO4+ — CID 1426594

IUPAC(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
SMILESCOc1c2c(cc3c1[C@@H](C[C@H](O)Cc1ccccc1)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C22H28NO4/c1-23(2)10-9-16-12-19-21(27-14-26-19)22(25-3)20(16)18(23)13-17(24)11-15-7-5-4-6-8-15/h4-8,12,17-18,24H,9-11,13-14H2,1-3H3/q+1/t17-,18-/m1/s1
InChIKeyJAOCUZTUZCDYHK-QZTJIDSGSA-N
MW370.47 g/mol
LogP3.09
Rot. Bonds5

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

(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol (PubChem CID 1426594) has the molecular formula C22H28NO4+ and a molecular weight of 370.47 g/mol. Its IUPAC name is (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
PubChem CID1426594
Molecular FormulaC22H28NO4+
Molecular Weight370.47 g/mol
Exact Mass370.20
IUPAC Name(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
SMILESCOc1c2c(cc3c1[C@@H](C[C@H](O)Cc1ccccc1)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C22H28NO4/c1-23(2)10-9-16-12-19-21(27-14-26-19)22(25-3)20(16)18(23)13-17(24)11-15-7-5-4-6-8-15/h4-8,12,17-18,24H,9-11,13-14H2,1-3H3/q+1/t17-,18-/m1/s1
InChIKeyJAOCUZTUZCDYHK-QZTJIDSGSA-N
XLogP3.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol
CID 1425098
1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-one
CID 1427581
(2R)-1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 7003642
1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol
CID 3797944
1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol
CID 123743109
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
1-(4-bromophenyl)-3-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)propan-2-one iodide
CID 158217529
4-(furan-2-yl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)but-3-en-2-one iodide
CID 71966068
1-(4-fluorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1403459
1-(4-fluorophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659572
4-(4-fluorophenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one
CID 59565136
1-(2,5-dichlorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1427575

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol?
The IUPAC name of (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol (CID 1426594) is (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol.
What is the SMILES notation for (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol?
The canonical SMILES for (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol is COc1c2c(cc3c1[C@@H](C[C@H](O)Cc1ccccc1)[N+](C)(C)CC3)OCO2.
What is the InChIKey of (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol?
The InChIKey is JAOCUZTUZCDYHK-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H28NO4/c1-23(2)10-9-16-12-19-21(27-14-26-19)22(25-3)20(16)18(23)13-17(24)11-15-7-5-4-6-8-15/h4-8,12,17-18,24H,9-11,13-14H2,1-3H3/q+1/t17-,18-/m1/s1.
What are the key properties of (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol?
(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol has a molecular weight of 370.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 1426594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).