(2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C21H21NO3 — CID 70689817

IUPAC(2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1ccc(C2=C(c3ccccc3)C(=O)N3C[C@H](O)C[C@@H]3C2)cc1
InChIInChI=1S/C21H21NO3/c1-25-18-9-7-14(8-10-18)19-12-16-11-17(23)13-22(16)21(24)20(19)15-5-3-2-4-6-15/h2-10,16-17,23H,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyRQOKGCFPMUUDJW-IAGOWNOFSA-N
MW335.40 g/mol
LogP2.97
Rot. Bonds3

About (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 70689817) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID70689817
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1ccc(C2=C(c3ccccc3)C(=O)N3C[C@H](O)C[C@@H]3C2)cc1
InChIInChI=1S/C21H21NO3/c1-25-18-9-7-14(8-10-18)19-12-16-11-17(23)13-22(16)21(24)20(19)15-5-3-2-4-6-15/h2-10,16-17,23H,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyRQOKGCFPMUUDJW-IAGOWNOFSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 70689817) is (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is COc1ccc(C2=C(c3ccccc3)C(=O)N3C[C@H](O)C[C@@H]3C2)cc1.
What is the InChIKey of (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is RQOKGCFPMUUDJW-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-18-9-7-14(8-10-18)19-12-16-11-17(23)13-22(16)21(24)20(19)15-5-3-2-4-6-15/h2-10,16-17,23H,11-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 335.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 70689817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).