1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C26H33NO3 — CID 3532455

IUPAC1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCOc1cc(C2C3CCCCC3(O)CCN2CC=Cc2ccccc2)ccc1O
InChIInChI=1S/C26H33NO3/c1-2-30-24-19-21(13-14-23(24)28)25-22-12-6-7-15-26(22,29)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,22,25,28-29H,2,6-7,12,15-18H2,1H3
InChIKeyXGYONAAGJOZHRO-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.17
Rot. Bonds6

About 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 3532455) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID3532455
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCOc1cc(C2C3CCCCC3(O)CCN2CC=Cc2ccccc2)ccc1O
InChIInChI=1S/C26H33NO3/c1-2-30-24-19-21(13-14-23(24)28)25-22-12-6-7-15-26(22,29)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,22,25,28-29H,2,6-7,12,15-18H2,1H3
InChIKeyXGYONAAGJOZHRO-UHFFFAOYSA-N
XLogP5.17
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 3532455) is 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCOc1cc(C2C3CCCCC3(O)CCN2CC=Cc2ccccc2)ccc1O.
What is the InChIKey of 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XGYONAAGJOZHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-2-30-24-19-21(13-14-23(24)28)25-22-12-6-7-15-26(22,29)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,22,25,28-29H,2,6-7,12,15-18H2,1H3.
What are the key properties of 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 407.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 3532455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).