(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

C19H24NO6+ — CID 7078015

IUPAC(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
SMILESCOc1c2c(cc3c1[C@H](CC(=O)[C@@]1(C)CCOC1=O)[NH+](C)CC3)OCO2
InChIInChI=1S/C19H23NO6/c1-19(5-7-24-18(19)22)14(21)9-12-15-11(4-6-20(12)2)8-13-16(17(15)23-3)26-10-25-13/h8,12H,4-7,9-10H2,1-3H3/p+1/t12-,19+/m0/s1
InChIKeyZEBJLZFDIVCYJM-HXPMCKFVSA-O
MW362.40 g/mol
LogP0.45
Rot. Bonds4

About (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

(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 (PubChem CID 7078015) has the molecular formula C19H24NO6+ and a molecular weight of 362.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7078015
Molecular FormulaC19H24NO6+
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(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
SMILESCOc1c2c(cc3c1[C@H](CC(=O)[C@@]1(C)CCOC1=O)[NH+](C)CC3)OCO2
InChIInChI=1S/C19H23NO6/c1-19(5-7-24-18(19)22)14(21)9-12-15-11(4-6-20(12)2)8-13-16(17(15)23-3)26-10-25-13/h8,12H,4-7,9-10H2,1-3H3/p+1/t12-,19+/m0/s1
InChIKeyZEBJLZFDIVCYJM-HXPMCKFVSA-O
XLogP0.45
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one
CID 3788762
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
1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 6572124
(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
(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
(Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one
CID 7068404
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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c2c(cc3c1[C@H](CC(=O)[C@@]1(C)CCOC1=O)[NH+](C)CC3)OCO2.
What is the InChIKey of (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?
The InChIKey is ZEBJLZFDIVCYJM-HXPMCKFVSA-O. The full InChI is InChI=1S/C19H23NO6/c1-19(5-7-24-18(19)22)14(21)9-12-15-11(4-6-20(12)2)8-13-16(17(15)23-3)26-10-25-13/h8,12H,4-7,9-10H2,1-3H3/p+1/t12-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.40 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7078015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).