(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

C20H28NO4+ — CID 906162

IUPAC(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
SMILESCOc1c2c(cc3c1[C@@H](C#C[C@](C)(O)CC(C)C)[NH+](C)CC3)OCO2
InChIInChI=1S/C20H27NO4/c1-13(2)11-20(3,22)8-6-15-17-14(7-9-21(15)4)10-16-18(19(17)23-5)25-12-24-16/h10,13,15,22H,7,9,11-12H2,1-5H3/p+1/t15-,20+/m1/s1
InChIKeyWDWVQTOTLXZGON-QRWLVFNGSA-O
MW346.45 g/mol
LogP1.34
Rot. Bonds3

About (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

(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 (PubChem CID 906162) has the molecular formula C20H28NO4+ and a molecular weight of 346.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID906162
Molecular FormulaC20H28NO4+
Molecular Weight346.45 g/mol
Exact Mass346.20
IUPAC Name(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
SMILESCOc1c2c(cc3c1[C@@H](C#C[C@](C)(O)CC(C)C)[NH+](C)CC3)OCO2
InChIInChI=1S/C20H27NO4/c1-13(2)11-20(3,22)8-6-15-17-14(7-9-21(15)4)10-16-18(19(17)23-5)25-12-24-16/h10,13,15,22H,7,9,11-12H2,1-5H3/p+1/t15-,20+/m1/s1
InChIKeyWDWVQTOTLXZGON-QRWLVFNGSA-O
XLogP1.34
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 6953670
(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
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
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol
CID 4653391
(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)-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
(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
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
4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate
CID 3701268
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c2c(cc3c1[C@@H](C#C[C@](C)(O)CC(C)C)[NH+](C)CC3)OCO2.
What is the InChIKey of (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?
The InChIKey is WDWVQTOTLXZGON-QRWLVFNGSA-O. The full InChI is InChI=1S/C20H27NO4/c1-13(2)11-20(3,22)8-6-15-17-14(7-9-21(15)4)10-16-18(19(17)23-5)25-12-24-16/h10,13,15,22H,7,9,11-12H2,1-5H3/p+1/t15-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.45 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 906162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).