(1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C25H29NO3 — CID 171157784

IUPAC(1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1[C@H](c1ccc3c(c1)OCO3)N(CC=Cc1ccccc1)CC2
InChIInChI=1S/C25H29NO3/c27-25-13-5-4-10-21(25)24(20-11-12-22-23(17-20)29-18-28-22)26(16-14-25)15-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-12,17,21,24,27H,4-5,10,13-16,18H2/t21?,24-,25?/m0/s1
InChIKeyRDZKUDPALZMKLW-QNVARPAVSA-N
MW391.51 g/mol
LogP4.80
Rot. Bonds4

About (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 171157784) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID171157784
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1[C@H](c1ccc3c(c1)OCO3)N(CC=Cc1ccccc1)CC2
InChIInChI=1S/C25H29NO3/c27-25-13-5-4-10-21(25)24(20-11-12-22-23(17-20)29-18-28-22)26(16-14-25)15-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-12,17,21,24,27H,4-5,10,13-16,18H2/t21?,24-,25?/m0/s1
InChIKeyRDZKUDPALZMKLW-QNVARPAVSA-N
XLogP4.80
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7546059
(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6587481
(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 40627403
(1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 100884869
1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 3532455
(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 40627381
(1S,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7177303
(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 11888602
2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone
CID 100885563
(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 127254244
2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-pentylacetamide
CID 4300643
2-[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-pentylacetamide
CID 127254135

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 171157784) is (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1[C@H](c1ccc3c(c1)OCO3)N(CC=Cc1ccccc1)CC2.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is RDZKUDPALZMKLW-QNVARPAVSA-N. The full InChI is InChI=1S/C25H29NO3/c27-25-13-5-4-10-21(25)24(20-11-12-22-23(17-20)29-18-28-22)26(16-14-25)15-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-12,17,21,24,27H,4-5,10,13-16,18H2/t21?,24-,25?/m0/s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 391.51 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 171157784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).