(1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

C18H27NO4 — CID 7429084

IUPAC(1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCOc1cc(OC)c([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1OC
InChIInChI=1S/C18H27NO4/c1-21-14-11-16(23-3)15(22-2)10-12(14)17-13-6-4-5-7-18(13,20)8-9-19-17/h10-11,13,17,19-20H,4-9H2,1-3H3/t13-,17-,18-/m0/s1
InChIKeySDRFMWNQZYYVQM-KKXDTOCCSA-N
MW321.42 g/mol
LogP2.67
Rot. Bonds4

About (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

(1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 7429084) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID7429084
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCOc1cc(OC)c([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1OC
InChIInChI=1S/C18H27NO4/c1-21-14-11-16(23-3)15(22-2)10-12(14)17-13-6-4-5-7-18(13,20)8-9-19-17/h10-11,13,17,19-20H,4-9H2,1-3H3/t13-,17-,18-/m0/s1
InChIKeySDRFMWNQZYYVQM-KKXDTOCCSA-N
XLogP2.67
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol with MolForge

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Related Compounds

(1R,4aS,8aS)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 908690
(1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 51427393
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 127254069
(1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 23968662
(1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 99943623
(1S,4aS,8aR)-1-(2-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 40530308
1-(4-methoxy-3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 23763829
(1R,4aR,8aR)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 51373432
(1S,4aR,8aR)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 907999
(1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6542973
1-(2,3-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6456030
(1R,4aS,8aS)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 938804

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 7429084) is (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is COc1cc(OC)c([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1OC.
What is the InChIKey of (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is SDRFMWNQZYYVQM-KKXDTOCCSA-N. The full InChI is InChI=1S/C18H27NO4/c1-21-14-11-16(23-3)15(22-2)10-12(14)17-13-6-4-5-7-18(13,20)8-9-19-17/h10-11,13,17,19-20H,4-9H2,1-3H3/t13-,17-,18-/m0/s1.
What are the key properties of (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 321.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1-(2,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 7429084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).