(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol

C15H19F3NO4+ — CID 6953557

IUPAC(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol
SMILESCOc1c2c(cc3c1[C@@H](C[C@H](O)C(F)(F)F)[NH+](C)CC3)OCO2
InChIInChI=1S/C15H18F3NO4/c1-19-4-3-8-5-10-13(23-7-22-10)14(21-2)12(8)9(19)6-11(20)15(16,17)18/h5,9,11,20H,3-4,6-7H2,1-2H3/p+1/t9-,11+/m1/s1
InChIKeyUXFNZISLPDRVOR-KOLCDFICSA-O
MW334.31 g/mol
LogP0.85
Rot. Bonds3

About (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol (PubChem CID 6953557) has the molecular formula C15H19F3NO4+ and a molecular weight of 334.31 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol
PubChem CID6953557
Molecular FormulaC15H19F3NO4+
Molecular Weight334.31 g/mol
Exact Mass334.13
IUPAC Name(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol
SMILESCOc1c2c(cc3c1[C@@H](C[C@H](O)C(F)(F)F)[NH+](C)CC3)OCO2
InChIInChI=1S/C15H18F3NO4/c1-19-4-3-8-5-10-13(23-7-22-10)14(21-2)12(8)9(19)6-11(20)15(16,17)18/h5,9,11,20H,3-4,6-7H2,1-2H3/p+1/t9-,11+/m1/s1
InChIKeyUXFNZISLPDRVOR-KOLCDFICSA-O
XLogP0.85
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(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
(1S)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079003
(1S)-1-(2,4-dimethoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079054
[(1S)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethyl] acetate
CID 6567720
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethanone
CID 6955606
N-[(2R)-4-cyclopentyl-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-2-methyl-3-oxobutan-2-yl]formamide
CID 6573824
(3R)-3-[2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]acetyl]-3-methyloxolan-2-one
CID 7078015
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone
CID 6569621
(3R)-1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3,5-dimethylhex-1-yn-3-ol
CID 906162
(NZ)-N-[1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)propan-2-ylidene]hydroxylamine
CID 7078036
N-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-enamide
CID 6953663
(3S)-1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3,7-dimethyloct-6-en-1-yn-3-ol
CID 7078870

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol (CID 6953557) is (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol is COc1c2c(cc3c1[C@@H](C[C@H](O)C(F)(F)F)[NH+](C)CC3)OCO2.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol?
The InChIKey is UXFNZISLPDRVOR-KOLCDFICSA-O. The full InChI is InChI=1S/C15H18F3NO4/c1-19-4-3-8-5-10-13(23-7-22-10)14(21-2)12(8)9(19)6-11(20)15(16,17)18/h5,9,11,20H,3-4,6-7H2,1-2H3/p+1/t9-,11+/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol has a molecular weight of 334.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol is sourced from PubChem (CID 6953557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).