methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

C19H27NO4 — CID 907723

IUPACmethyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)OC
InChIInChI=1S/C19H27NO4/c1-3-24-16-10-5-4-8-14(16)17-15-9-6-7-11-19(15,22)12-13-20(17)18(21)23-2/h4-5,8,10,15,17,22H,3,6-7,9,11-13H2,1-2H3/t15-,17+,19-/m1/s1
InChIKeyPTRMFMMOKSBZOP-HHXXYDBFSA-N
MW333.43 g/mol
LogP3.52
Rot. Bonds3

About methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (PubChem CID 907723) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
PubChem CID907723
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)OC
InChIInChI=1S/C19H27NO4/c1-3-24-16-10-5-4-8-14(16)17-15-9-6-7-11-19(15,22)12-13-20(17)18(21)23-2/h4-5,8,10,15,17,22H,3,6-7,9,11-13H2,1-2H3/t15-,17+,19-/m1/s1
InChIKeyPTRMFMMOKSBZOP-HHXXYDBFSA-N
XLogP3.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 3293337
1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 7088136
[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 5133333
1-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 163080039
1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 163080036
1-[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 908582
N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide
CID 4679828
(E)-3-(1,3-benzodioxol-5-yl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
CID 6216706
methyl (1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 6570275
methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51457052
1-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 163084080
(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6357852

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The IUPAC name of methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (CID 907723) is methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The canonical SMILES for methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is CCOc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)OC.
What is the InChIKey of methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The InChIKey is PTRMFMMOKSBZOP-HHXXYDBFSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-24-16-10-5-4-8-14(16)17-15-9-6-7-11-19(15,22)12-13-20(17)18(21)23-2/h4-5,8,10,15,17,22H,3,6-7,9,11-13H2,1-2H3/t15-,17+,19-/m1/s1.
What are the key properties of methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 907723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).