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

C22H27NO2 — CID 70759099

IUPAC(4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESOc1cccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C22H27NO2/c24-19-10-6-7-17(15-19)16-23-14-13-22(25,18-8-2-1-3-9-18)20-11-4-5-12-21(20)23/h1-3,6-10,15,20-21,24-25H,4-5,11-14,16H2/t20-,21-,22+/m0/s1
InChIKeyYCQZRAWEEAQPMJ-FDFHNCONSA-N
MW337.46 g/mol
LogP4.04
Rot. Bonds3

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

(4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 70759099) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name(4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID70759099
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESOc1cccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C22H27NO2/c24-19-10-6-7-17(15-19)16-23-14-13-22(25,18-8-2-1-3-9-18)20-11-4-5-12-21(20)23/h1-3,6-10,15,20-21,24-25H,4-5,11-14,16H2/t20-,21-,22+/m0/s1
InChIKeyYCQZRAWEEAQPMJ-FDFHNCONSA-N
XLogP4.04
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 563820
4-phenyl-1-(pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445849
(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 70779192
(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
1-(1H-indol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445854
(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 6543208
(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 133120621
1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445855
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
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
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
1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline
CID 66580403

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 70759099) is (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is Oc1cccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c1.
What is the InChIKey of (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is YCQZRAWEEAQPMJ-FDFHNCONSA-N. The full InChI is InChI=1S/C22H27NO2/c24-19-10-6-7-17(15-19)16-23-14-13-22(25,18-8-2-1-3-9-18)20-11-4-5-12-21(20)23/h1-3,6-10,15,20-21,24-25H,4-5,11-14,16H2/t20-,21-,22+/m0/s1.
What are the key properties of (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
(4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 337.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 70759099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).