(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

C22H30NO4+ — CID 7078870

IUPAC(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
SMILESCOc1c2c(cc3c1[C@@H](C#C[C@@](C)(O)CCC=C(C)C)[NH+](C)CC3)OCO2
InChIInChI=1S/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3/p+1/t17-,22+/m1/s1
InChIKeyPUGTZMPAXSKRFM-VGSWGCGISA-O
MW372.49 g/mol
LogP2.04
Rot. Bonds4

About (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

(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 (PubChem CID 7078870) has the molecular formula C22H30NO4+ and a molecular weight of 372.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7078870
Molecular FormulaC22H30NO4+
Molecular Weight372.49 g/mol
Exact Mass372.22
IUPAC Name(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
SMILESCOc1c2c(cc3c1[C@@H](C#C[C@@](C)(O)CCC=C(C)C)[NH+](C)CC3)OCO2
InChIInChI=1S/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3/p+1/t17-,22+/m1/s1
InChIKeyPUGTZMPAXSKRFM-VGSWGCGISA-O
XLogP2.04
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
(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
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
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
(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
16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride
CID 44655359
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c2c(cc3c1[C@@H](C#C[C@@](C)(O)CCC=C(C)C)[NH+](C)CC3)OCO2.
What is the InChIKey of (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?
The InChIKey is PUGTZMPAXSKRFM-VGSWGCGISA-O. The full InChI is InChI=1S/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3/p+1/t17-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.49 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7078870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).