(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

C22H28NO6+ — CID 7079003

IUPAC(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
SMILESCOc1ccc(OC)c([C@@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)c1
InChIInChI=1S/C22H27NO6/c1-23-8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-17(24)15-10-14(25-2)5-6-18(15)26-3/h5-6,9-10,16-17,24H,7-8,11-12H2,1-4H3/p+1/t16-,17+/m1/s1
InChIKeyGREBKDKZYPDUEK-SJORKVTESA-O
MW402.47 g/mol
LogP1.68
Rot. Bonds6

About (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

(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 (PubChem CID 7079003) has the molecular formula C22H28NO6+ and a molecular weight of 402.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7079003
Molecular FormulaC22H28NO6+
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name(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
SMILESCOc1ccc(OC)c([C@@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)c1
InChIInChI=1S/C22H27NO6/c1-23-8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-17(24)15-10-14(25-2)5-6-18(15)26-3/h5-6,9-10,16-17,24H,7-8,11-12H2,1-4H3/p+1/t16-,17+/m1/s1
InChIKeyGREBKDKZYPDUEK-SJORKVTESA-O
XLogP1.68
TPSA70.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 25425907
(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
(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
(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
[(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
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)-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
(3S)-4,5-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one
CID 7107312
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)urea
CID 7079074
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OC)c([C@@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)c1.
What is the InChIKey of (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?
The InChIKey is GREBKDKZYPDUEK-SJORKVTESA-O. The full InChI is InChI=1S/C22H27NO6/c1-23-8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-17(24)15-10-14(25-2)5-6-18(15)26-3/h5-6,9-10,16-17,24H,7-8,11-12H2,1-4H3/p+1/t16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.47 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7079003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).