(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

C23H26INO7 — CID 11364936

IUPAC(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
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C.[I-]
InChIInChI=1S/C23H26NO7.HI/c1-24(2)9-8-12-10-15-21(30-11-29-15)22(28-5)16(12)18(24)19-13-6-7-14(26-3)20(27-4)17(13)23(25)31-19;/h6-7,10,18-19H,8-9,11H2,1-5H3;1H/q+1;/p-1/t18-,19+;/m1./s1
InChIKeyGOZWOMMRIDTRJO-VOMIJIAVSA-M
MW555.37 g/mol
LogP0.03
Rot. Bonds4

About (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

(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 (PubChem CID 11364936) has the molecular formula C23H26INO7 and a molecular weight of 555.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11364936
Molecular FormulaC23H26INO7
Molecular Weight555.37 g/mol
Exact Mass555.08
IUPAC Name(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
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C.[I-]
InChIInChI=1S/C23H26NO7.HI/c1-24(2)9-8-12-10-15-21(30-11-29-15)22(28-5)16(12)18(24)19-13-6-7-14(26-3)20(27-4)17(13)23(25)31-19;/h6-7,10,18-19H,8-9,11H2,1-5H3;1H/q+1;/p-1/t18-,19+;/m1./s1
InChIKeyGOZWOMMRIDTRJO-VOMIJIAVSA-M
XLogP0.03
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.37
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C.[I-].
What is the InChIKey of (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?
The InChIKey is GOZWOMMRIDTRJO-VOMIJIAVSA-M. The full InChI is InChI=1S/C23H26NO7.HI/c1-24(2)9-8-12-10-15-21(30-11-29-15)22(28-5)16(12)18(24)19-13-6-7-14(26-3)20(27-4)17(13)23(25)31-19;/h6-7,10,18-19H,8-9,11H2,1-5H3;1H/q+1;/p-1/t18-,19+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 555.37 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11364936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).