2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol

C20H24N2O2 — CID 162408939

IUPAC2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol
SMILESOc1ccccc1[C@H]1N[C@@H]2CCCC[C@H]2N[C@@H]1c1ccccc1O
InChIInChI=1S/C20H24N2O2/c23-17-11-5-1-7-13(17)19-20(14-8-2-6-12-18(14)24)22-16-10-4-3-9-15(16)21-19/h1-2,5-8,11-12,15-16,19-24H,3-4,9-10H2/t15-,16-,19-,20-/m1/s1
InChIKeyUDGDEMDAUOLWRN-XNFNUYLZSA-N
MW324.42 g/mol
LogP3.38
Rot. Bonds2

About 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol

2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol (PubChem CID 162408939) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol.

Molecular Properties

Compound Name2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol
PubChem CID162408939
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol
SMILESOc1ccccc1[C@H]1N[C@@H]2CCCC[C@H]2N[C@@H]1c1ccccc1O
InChIInChI=1S/C20H24N2O2/c23-17-11-5-1-7-13(17)19-20(14-8-2-6-12-18(14)24)22-16-10-4-3-9-15(16)21-19/h1-2,5-8,11-12,15-16,19-24H,3-4,9-10H2/t15-,16-,19-,20-/m1/s1
InChIKeyUDGDEMDAUOLWRN-XNFNUYLZSA-N
XLogP3.38
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol?
The IUPAC name of 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol (CID 162408939) is 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol.
What is the SMILES notation for 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol?
The canonical SMILES for 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol is Oc1ccccc1[C@H]1N[C@@H]2CCCC[C@H]2N[C@@H]1c1ccccc1O.
What is the InChIKey of 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol?
The InChIKey is UDGDEMDAUOLWRN-XNFNUYLZSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-17-11-5-1-7-13(17)19-20(14-8-2-6-12-18(14)24)22-16-10-4-3-9-15(16)21-19/h1-2,5-8,11-12,15-16,19-24H,3-4,9-10H2/t15-,16-,19-,20-/m1/s1.
What are the key properties of 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol?
2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol has a molecular weight of 324.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4aR,8aR)-3-(2-hydroxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]phenol is sourced from PubChem (CID 162408939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).