(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

C22H24NO7+ — CID 7107312

IUPAC(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
SMILESCOc1ccc2c(c1OC)[C@@H]([C@H]1c3c(cc4c(c3OC)OCO4)CC[NH+]1C)OC2=O
InChIInChI=1S/C22H23NO7/c1-23-8-7-11-9-14-19(29-10-28-14)21(27-4)15(11)17(23)20-16-12(22(24)30-20)5-6-13(25-2)18(16)26-3/h5-6,9,17,20H,7-8,10H2,1-4H3/p+1/t17-,20+/m1/s1
InChIKeyIBCXQWACMNKPCL-XLIONFOSSA-O
MW414.43 g/mol
LogP1.46
Rot. Bonds4

About (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

(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 (PubChem CID 7107312) has the molecular formula C22H24NO7+ and a molecular weight of 414.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7107312
Molecular FormulaC22H24NO7+
Molecular Weight414.43 g/mol
Exact Mass414.15
IUPAC Name(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
SMILESCOc1ccc2c(c1OC)[C@@H]([C@H]1c3c(cc4c(c3OC)OCO4)CC[NH+]1C)OC2=O
InChIInChI=1S/C22H23NO7/c1-23-8-7-11-9-14-19(29-10-28-14)21(27-4)15(11)17(23)20-16-12(22(24)30-20)5-6-13(25-2)18(16)26-3/h5-6,9,17,20H,7-8,10H2,1-4H3/p+1/t17-,20+/m1/s1
InChIKeyIBCXQWACMNKPCL-XLIONFOSSA-O
XLogP1.46
TPSA76.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
(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
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
(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
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
(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
5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate
CID 3808962
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1OC)[C@@H]([C@H]1c3c(cc4c(c3OC)OCO4)CC[NH+]1C)OC2=O.
What is the InChIKey of (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?
The InChIKey is IBCXQWACMNKPCL-XLIONFOSSA-O. The full InChI is InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-19(29-10-28-14)21(27-4)15(11)17(23)20-16-12(22(24)30-20)5-6-13(25-2)18(16)26-3/h5-6,9,17,20H,7-8,10H2,1-4H3/p+1/t17-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).