(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C26H33NO3 — CID 127254244

IUPAC(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1ccc(OC)c([C@H]2C3CCCCC3(O)CCN2C/C=C/c2ccccc2)c1
InChIInChI=1S/C26H33NO3/c1-29-21-13-14-24(30-2)22(19-21)25-23-12-6-7-15-26(23,28)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,23,25,28H,6-7,12,15-18H2,1-2H3/b11-8+/t23?,25-,26?/m0/s1
InChIKeyNGTYIDRNJTUKEY-RPWBMNMVSA-N
MW407.55 g/mol
LogP5.09
Rot. Bonds6

About (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 127254244) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID127254244
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1ccc(OC)c([C@H]2C3CCCCC3(O)CCN2C/C=C/c2ccccc2)c1
InChIInChI=1S/C26H33NO3/c1-29-21-13-14-24(30-2)22(19-21)25-23-12-6-7-15-26(23,28)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,23,25,28H,6-7,12,15-18H2,1-2H3/b11-8+/t23?,25-,26?/m0/s1
InChIKeyNGTYIDRNJTUKEY-RPWBMNMVSA-N
XLogP5.09
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 127254244) is (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is COc1ccc(OC)c([C@H]2C3CCCCC3(O)CCN2C/C=C/c2ccccc2)c1.
What is the InChIKey of (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is NGTYIDRNJTUKEY-RPWBMNMVSA-N. The full InChI is InChI=1S/C26H33NO3/c1-29-21-13-14-24(30-2)22(19-21)25-23-12-6-7-15-26(23,28)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,23,25,28H,6-7,12,15-18H2,1-2H3/b11-8+/t23?,25-,26?/m0/s1.
What are the key properties of (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-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 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 127254244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).