3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol

C20H29NO — CID 22807476

IUPAC3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
SMILESCC(C)=CCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@H]2C1
InChIInChI=1S/C20H29NO/c1-16(2)9-12-21-13-11-20(10-4-3-6-18(20)15-21)17-7-5-8-19(22)14-17/h5,7-9,14,18,22H,3-4,6,10-13,15H2,1-2H3/t18-,20+/m0/s1
InChIKeyJIJACGAJAQVADP-AZUAARDMSA-N
MW299.46 g/mol
LogP4.49
Rot. Bonds3

About 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol

3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol (PubChem CID 22807476) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol.

Molecular Properties

Compound Name3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
PubChem CID22807476
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
SMILESCC(C)=CCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@H]2C1
InChIInChI=1S/C20H29NO/c1-16(2)9-12-21-13-11-20(10-4-3-6-18(20)15-21)17-7-5-8-19(22)14-17/h5,7-9,14,18,22H,3-4,6,10-13,15H2,1-2H3/t18-,20+/m0/s1
InChIKeyJIJACGAJAQVADP-AZUAARDMSA-N
XLogP4.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The IUPAC name of 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol (CID 22807476) is 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol.
What is the SMILES notation for 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The canonical SMILES for 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol is CC(C)=CCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@H]2C1.
What is the InChIKey of 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The InChIKey is JIJACGAJAQVADP-AZUAARDMSA-N. The full InChI is InChI=1S/C20H29NO/c1-16(2)9-12-21-13-11-20(10-4-3-6-18(20)15-21)17-7-5-8-19(22)14-17/h5,7-9,14,18,22H,3-4,6,10-13,15H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol has a molecular weight of 299.46 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol is sourced from PubChem (CID 22807476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).