4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol

C21H33NO3 — CID 162383818

IUPAC4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
SMILESCCc1ccc(OC)c(O)c1C12CCN(C)C(C)C1(O)CCC(C)C2
InChIInChI=1S/C21H33NO3/c1-6-16-7-8-17(25-5)19(23)18(16)20-11-12-22(4)15(3)21(20,24)10-9-14(2)13-20/h7-8,14-15,23-24H,6,9-13H2,1-5H3
InChIKeyDPPOPJHOAOWSRG-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.48
Rot. Bonds3

About 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol

4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol (PubChem CID 162383818) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol.

Molecular Properties

Compound Name4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
PubChem CID162383818
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
SMILESCCc1ccc(OC)c(O)c1C12CCN(C)C(C)C1(O)CCC(C)C2
InChIInChI=1S/C21H33NO3/c1-6-16-7-8-17(25-5)19(23)18(16)20-11-12-22(4)15(3)21(20,24)10-9-14(2)13-20/h7-8,14-15,23-24H,6,9-13H2,1-5H3
InChIKeyDPPOPJHOAOWSRG-UHFFFAOYSA-N
XLogP3.48
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminocyclopentyl)-3-ethyl-6-methoxyphenol
CID 117342969
(1S,9S,10S,13S)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 6916435
3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide
CID 142397456
3-ethyl-2-[(1-hydroxycyclopropyl)methyl]-6-methoxyphenol
CID 117318322
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one
CID 88562371
(12R)-4-methoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,11,12-triol
CID 177418069
(1R,9R,10S,13R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 154733713
(1'R,9'R)-4'-methoxy-4,17'-dimethylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-3',10'-diol
CID 146363416
3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol
CID 142209918
1-(3-hydroxy-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl)butane-2,3-dione
CID 123191192

Frequently Asked Questions

What is the IUPAC name of 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol?
The IUPAC name of 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol (CID 162383818) is 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol.
What is the SMILES notation for 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol?
The canonical SMILES for 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol is CCc1ccc(OC)c(O)c1C12CCN(C)C(C)C1(O)CCC(C)C2.
What is the InChIKey of 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol?
The InChIKey is DPPOPJHOAOWSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-6-16-7-8-17(25-5)19(23)18(16)20-11-12-22(4)15(3)21(20,24)10-9-14(2)13-20/h7-8,14-15,23-24H,6,9-13H2,1-5H3.
What are the key properties of 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol?
4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol has a molecular weight of 347.50 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol is sourced from PubChem (CID 162383818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).