(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol

C21H22NO4+ — CID 7098684

IUPAC(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol
SMILESC=C1c2ccc3c(c2C[C@@]12c1cc(OC)c(O)cc1CC[NH+]2C)OCO3
InChIInChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/p+1/t21-/m0/s1
InChIKeyMDAWGFZRYVVBAS-NRFANRHFSA-O
MW352.41 g/mol
LogP1.67
Rot. Bonds1

About (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol

(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol (PubChem CID 7098684) has the molecular formula C21H22NO4+ and a molecular weight of 352.41 g/mol. Its IUPAC name is (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol.

Molecular Properties

Compound Name(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol
PubChem CID7098684
Molecular FormulaC21H22NO4+
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol
SMILESC=C1c2ccc3c(c2C[C@@]12c1cc(OC)c(O)cc1CC[NH+]2C)OCO3
InChIInChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/p+1/t21-/m0/s1
InChIKeyMDAWGFZRYVVBAS-NRFANRHFSA-O
XLogP1.67
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol with MolForge

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Related Compounds

(1S)-6-hydroxy-7-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
CID 23257568
8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 14218066
(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 11731733
5-(6,7-dihydrofuro[3,2-g][1,3]benzodioxol-7-ylmethyl)-2-methoxyphenol
CID 71505337
5-methoxy-2,3-dihydro-1-benzofuran-6-ol
CID 10953886
[(3R)-3',5-dihydroxy-4'-methoxy-4-oxospiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-7-yl] acetate
CID 155543111
4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol
CID 172870628
ethane;3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-ol
CID 142271097
7-[(3-hydroxy-4-methoxyphenyl)methyl]furo[3,2-g][1,3]benzodioxol-6-one
CID 71504780
7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-ol
CID 10176661
7-[(4-hydroxy-3-methoxyphenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-h]chromen-6-one
CID 44814526
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol?
The IUPAC name of (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol (CID 7098684) is (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol.
What is the SMILES notation for (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol?
The canonical SMILES for (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol is C=C1c2ccc3c(c2C[C@@]12c1cc(OC)c(O)cc1CC[NH+]2C)OCO3.
What is the InChIKey of (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol?
The InChIKey is MDAWGFZRYVVBAS-NRFANRHFSA-O. The full InChI is InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/p+1/t21-/m0/s1.
What are the key properties of (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol?
(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol has a molecular weight of 352.41 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydro-2H-isoquinolin-2-ium-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol is sourced from PubChem (CID 7098684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).