6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

C21H35NO4 — CID 144551765

IUPAC6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCN1CCC2CC(=O)CCC2C1.COC.COc1ccc(C)c(C)c1O
InChIInChI=1S/C10H17NO.C9H12O2.C2H6O/c1-11-5-4-8-6-10(12)3-2-9(8)7-11;1-6-4-5-8(11-3)9(10)7(6)2;1-3-2/h8-9H,2-7H2,1H3;4-5,10H,1-3H3;1-2H3
InChIKeyZTHOOWTUOALLBG-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.59
Rot. Bonds1

About 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (PubChem CID 144551765) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.

Molecular Properties

Compound Name6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
PubChem CID144551765
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCN1CCC2CC(=O)CCC2C1.COC.COc1ccc(C)c(C)c1O
InChIInChI=1S/C10H17NO.C9H12O2.C2H6O/c1-11-5-4-8-6-10(12)3-2-9(8)7-11;1-6-4-5-8(11-3)9(10)7(6)2;1-3-2/h8-9H,2-7H2,1H3;4-5,10H,1-3H3;1-2H3
InChIKeyZTHOOWTUOALLBG-UHFFFAOYSA-N
XLogP3.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
3,6-dimethoxy-2-methylphenol
CID 13158257
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone
CID 164959426
(4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 56990672
8-ethyl-7-hydroxy-9-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 18361942
(4aR,10bR)-2,10-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 131859515
1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one
CID 177037119
2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 58885307
1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone
CID 148573605
(1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one
CID 138713848
2-hydroxy-3-methoxy-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63234295

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The IUPAC name of 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (CID 144551765) is 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.
What is the SMILES notation for 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The canonical SMILES for 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is CN1CCC2CC(=O)CCC2C1.COC.COc1ccc(C)c(C)c1O.
What is the InChIKey of 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The InChIKey is ZTHOOWTUOALLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C9H12O2.C2H6O/c1-11-5-4-8-6-10(12)3-2-9(8)7-11;1-6-4-5-8(11-3)9(10)7(6)2;1-3-2/h8-9H,2-7H2,1H3;4-5,10H,1-3H3;1-2H3.
What are the key properties of 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one has a molecular weight of 365.51 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3-dimethylphenol;methoxymethane;2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is sourced from PubChem (CID 144551765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).