3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol

C23H27NO — CID 86754627

IUPAC3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol
SMILESCCN1CC[C@]2(c3cccc(O)c3)CC(c3ccccc3)=CC[C@H]2C1
InChIInChI=1S/C23H27NO/c1-2-24-14-13-23(20-9-6-10-22(25)15-20)16-19(11-12-21(23)17-24)18-7-4-3-5-8-18/h3-11,15,21,25H,2,12-14,16-17H2,1H3/t21-,23+/m0/s1
InChIKeyMVCSOCCGZNMXJU-JTHBVZDNSA-N
MW333.48 g/mol
LogP4.85
Rot. Bonds3

About 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol

3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol (PubChem CID 86754627) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol.

Molecular Properties

Compound Name3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol
PubChem CID86754627
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol
SMILESCCN1CC[C@]2(c3cccc(O)c3)CC(c3ccccc3)=CC[C@H]2C1
InChIInChI=1S/C23H27NO/c1-2-24-14-13-23(20-9-6-10-22(25)15-20)16-19(11-12-21(23)17-24)18-7-4-3-5-8-18/h3-11,15,21,25H,2,12-14,16-17H2,1H3/t21-,23+/m0/s1
InChIKeyMVCSOCCGZNMXJU-JTHBVZDNSA-N
XLogP4.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol with MolForge

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Related Compounds

(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline
CID 18393149
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide
CID 70107779
(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 22818582
N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine
CID 173255560
(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754625
(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol?
The IUPAC name of 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol (CID 86754627) is 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol.
What is the SMILES notation for 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol?
The canonical SMILES for 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol is CCN1CC[C@]2(c3cccc(O)c3)CC(c3ccccc3)=CC[C@H]2C1.
What is the InChIKey of 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol?
The InChIKey is MVCSOCCGZNMXJU-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H27NO/c1-2-24-14-13-23(20-9-6-10-22(25)15-20)16-19(11-12-21(23)17-24)18-7-4-3-5-8-18/h3-11,15,21,25H,2,12-14,16-17H2,1H3/t21-,23+/m0/s1.
What are the key properties of 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol?
3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol has a molecular weight of 333.48 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol is sourced from PubChem (CID 86754627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).