(4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C21H27NO3 — CID 50950997

IUPAC(4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESOCc1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)o1
InChIInChI=1S/C21H27NO3/c23-15-18-11-10-17(25-18)14-22-13-12-21(24,16-6-2-1-3-7-16)19-8-4-5-9-20(19)22/h1-3,6-7,10-11,19-20,23-24H,4-5,8-9,12-15H2/t19-,20+,21+/m0/s1
InChIKeyJVAWKQPNOKOMAT-PWRODBHTSA-N
MW341.45 g/mol
LogP3.42
Rot. Bonds4

About (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

(4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 50950997) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name(4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID50950997
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESOCc1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)o1
InChIInChI=1S/C21H27NO3/c23-15-18-11-10-17(25-18)14-22-13-12-21(24,16-6-2-1-3-7-16)19-8-4-5-9-20(19)22/h1-3,6-7,10-11,19-20,23-24H,4-5,8-9,12-15H2/t19-,20+,21+/m0/s1
InChIKeyJVAWKQPNOKOMAT-PWRODBHTSA-N
XLogP3.42
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 563820
(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 70779192
4-phenyl-1-(pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445849
(4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 70759099
1-(1H-indol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445854
3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 56892819
3-[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 133138770
(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 6543208
methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate
CID 133115418
1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445855
(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 133120621
2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 56905997

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 50950997) is (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is OCc1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)o1.
What is the InChIKey of (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is JVAWKQPNOKOMAT-PWRODBHTSA-N. The full InChI is InChI=1S/C21H27NO3/c23-15-18-11-10-17(25-18)14-22-13-12-21(24,16-6-2-1-3-7-16)19-8-4-5-9-20(19)22/h1-3,6-7,10-11,19-20,23-24H,4-5,8-9,12-15H2/t19-,20+,21+/m0/s1.
What are the key properties of (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
(4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 341.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 50950997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).