2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol

C26H32N2O2 — CID 176729921

IUPAC2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol
SMILESC=CCc1cccc([C@H]2N[C@H]3CCCC[C@@H]3N[C@@H]2c2cccc(CC=C)c2O)c1O
InChIInChI=1S/C26H32N2O2/c1-3-9-17-11-7-13-19(25(17)29)23-24(28-22-16-6-5-15-21(22)27-23)20-14-8-12-18(10-4-2)26(20)30/h3-4,7-8,11-14,21-24,27-30H,1-2,5-6,9-10,15-16H2/t21-,22-,23+,24+/m0/s1
InChIKeyDXEUSVZQBCNGHU-CJRSTVEYSA-N
MW404.55 g/mol
LogP4.84
Rot. Bonds6

About 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol

2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol (PubChem CID 176729921) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol
PubChem CID176729921
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol
SMILESC=CCc1cccc([C@H]2N[C@H]3CCCC[C@@H]3N[C@@H]2c2cccc(CC=C)c2O)c1O
InChIInChI=1S/C26H32N2O2/c1-3-9-17-11-7-13-19(25(17)29)23-24(28-22-16-6-5-15-21(22)27-23)20-14-8-12-18(10-4-2)26(20)30/h3-4,7-8,11-14,21-24,27-30H,1-2,5-6,9-10,15-16H2/t21-,22-,23+,24+/m0/s1
InChIKeyDXEUSVZQBCNGHU-CJRSTVEYSA-N
XLogP4.84
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol?
The IUPAC name of 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol (CID 176729921) is 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol is C=CCc1cccc([C@H]2N[C@H]3CCCC[C@@H]3N[C@@H]2c2cccc(CC=C)c2O)c1O.
What is the InChIKey of 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol?
The InChIKey is DXEUSVZQBCNGHU-CJRSTVEYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-3-9-17-11-7-13-19(25(17)29)23-24(28-22-16-6-5-15-21(22)27-23)20-14-8-12-18(10-4-2)26(20)30/h3-4,7-8,11-14,21-24,27-30H,1-2,5-6,9-10,15-16H2/t21-,22-,23+,24+/m0/s1.
What are the key properties of 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol?
2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol has a molecular weight of 404.55 g/mol, XLogP of 4.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4aS,8aS)-3-(2-hydroxy-3-prop-2-enylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-6-prop-2-enylphenol is sourced from PubChem (CID 176729921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).