(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one

C21H22NO6+ — CID 11877139

IUPAC(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
SMILESCOc1cc2c(cc1OC)[C@@H]([C@H]1OC(=O)c3c1ccc1c3OCO1)[NH+](C)CC2
InChIInChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/p+1/t18-,19-/m0/s1
InChIKeySZDGAZFTAUFFQH-OALUTQOASA-O
MW384.41 g/mol
LogP1.46
Rot. Bonds3

About (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one

(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one (PubChem CID 11877139) has the molecular formula C21H22NO6+ and a molecular weight of 384.41 g/mol. Its IUPAC name is (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
PubChem CID11877139
Molecular FormulaC21H22NO6+
Molecular Weight384.41 g/mol
Exact Mass384.14
IUPAC Name(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
SMILESCOc1cc2c(cc1OC)[C@@H]([C@H]1OC(=O)c3c1ccc1c3OCO1)[NH+](C)CC2
InChIInChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/p+1/t18-,19-/m0/s1
InChIKeySZDGAZFTAUFFQH-OALUTQOASA-O
XLogP1.46
TPSA67.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one with MolForge

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Related Compounds

(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
16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene
CID 163174469
(12R)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
CID 86308182
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one iodide
CID 11364936
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;hydrobromide
CID 175174260
(3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 101002846
6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;hydron;chloride
CID 657273
(3R)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-7-methyl-3H-2-benzofuran-1-one
CID 59991422
(11R)-14-methoxy-3,5,10-trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,13(18),14,16-hexaen-9-one
CID 10685335
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;methylsulfinylmethane
CID 67557063
5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-phenylpyrimidin-4-olate
CID 3734154
acetic acid;(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 174998224

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one?
The IUPAC name of (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one (CID 11877139) is (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one.
What is the SMILES notation for (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one?
The canonical SMILES for (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one is COc1cc2c(cc1OC)[C@@H]([C@H]1OC(=O)c3c1ccc1c3OCO1)[NH+](C)CC2.
What is the InChIKey of (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one?
The InChIKey is SZDGAZFTAUFFQH-OALUTQOASA-O. The full InChI is InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/p+1/t18-,19-/m0/s1.
What are the key properties of (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one?
(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one has a molecular weight of 384.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one is sourced from PubChem (CID 11877139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).