6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol

C12H16NO3+ — CID 22759802

IUPAC6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol
SMILESC[N+]1(C)Cc2cc3c(cc2C(O)C1)OCO3
InChIInChI=1S/C12H16NO3/c1-13(2)5-8-3-11-12(16-7-15-11)4-9(8)10(14)6-13/h3-4,10,14H,5-7H2,1-2H3/q+1
InChIKeyIXKUBIOSOQSHBG-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.04
Rot. Bonds

About 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol

6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol (PubChem CID 22759802) has the molecular formula C12H16NO3+ and a molecular weight of 222.26 g/mol. Its IUPAC name is 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol.

Molecular Properties

Compound Name6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol
PubChem CID22759802
Molecular FormulaC12H16NO3+
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol
SMILESC[N+]1(C)Cc2cc3c(cc2C(O)C1)OCO3
InChIInChI=1S/C12H16NO3/c1-13(2)5-8-3-11-12(16-7-15-11)4-9(8)10(14)6-13/h3-4,10,14H,5-7H2,1-2H3/q+1
InChIKeyIXKUBIOSOQSHBG-UHFFFAOYSA-N
XLogP1.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol with MolForge

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Related Compounds

(1S,12S,13R)-24-methyl-24-oxido-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
CID 21153655
(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene
CID 7055858
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
CID 19034001
(1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
CID 162807653
(9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol
CID 977765
3,6,7,8,9,10-hexahydro-2H-cyclohepta[g][1,4]benzodioxin-6-ol
CID 62736373
6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-ylazanium
CID 51419396
13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
CID 5209498
(8S)-N,N-dipropyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-8-amine
CID 9170054
(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde
CID 142963218
dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium
CID 9170046

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol?
The IUPAC name of 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol (CID 22759802) is 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol.
What is the SMILES notation for 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol?
The canonical SMILES for 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol is C[N+]1(C)Cc2cc3c(cc2C(O)C1)OCO3.
What is the InChIKey of 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol?
The InChIKey is IXKUBIOSOQSHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3/c1-13(2)5-8-3-11-12(16-7-15-11)4-9(8)10(14)6-13/h3-4,10,14H,5-7H2,1-2H3/q+1.
What are the key properties of 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol?
6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol has a molecular weight of 222.26 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol is sourced from PubChem (CID 22759802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).