4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol

C22H25NO3 — CID 11783104

IUPAC4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol
SMILESCOc1ccc(C2=C(c3ccc(O)cc3)CN3CCC[C@@H]3C2)cc1OC
InChIInChI=1S/C22H25NO3/c1-25-21-10-7-16(12-22(21)26-2)19-13-17-4-3-11-23(17)14-20(19)15-5-8-18(24)9-6-15/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyJOMCLUGDXHCAGV-QGZVFWFLSA-N
MW351.45 g/mol
LogP4.19
Rot. Bonds4

About 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol

4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol (PubChem CID 11783104) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol.

Molecular Properties

Compound Name4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol
PubChem CID11783104
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol
SMILESCOc1ccc(C2=C(c3ccc(O)cc3)CN3CCC[C@@H]3C2)cc1OC
InChIInChI=1S/C22H25NO3/c1-25-21-10-7-16(12-22(21)26-2)19-13-17-4-3-11-23(17)14-20(19)15-5-8-18(24)9-6-15/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyJOMCLUGDXHCAGV-QGZVFWFLSA-N
XLogP4.19
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol?
The IUPAC name of 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol (CID 11783104) is 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol.
What is the SMILES notation for 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol?
The canonical SMILES for 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol is COc1ccc(C2=C(c3ccc(O)cc3)CN3CCC[C@@H]3C2)cc1OC.
What is the InChIKey of 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol?
The InChIKey is JOMCLUGDXHCAGV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25NO3/c1-25-21-10-7-16(12-22(21)26-2)19-13-17-4-3-11-23(17)14-20(19)15-5-8-18(24)9-6-15/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol?
4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol has a molecular weight of 351.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol is sourced from PubChem (CID 11783104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).