(5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine

C22H25NO — CID 102160060

IUPAC(5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](c2ccccc2)C2=CCCO[C@@H]21
InChIInChI=1S/C22H25NO/c1-17-15-23(16-18-9-4-2-5-10-18)21(19-11-6-3-7-12-19)20-13-8-14-24-22(17)20/h2-7,9-13,17,21-22H,8,14-16H2,1H3/t17-,21+,22-/m1/s1
InChIKeyPIWVQUTXUZOLPE-VOQZNFBZSA-N
MW319.45 g/mol
LogP4.59
Rot. Bonds3

About (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine

(5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine (PubChem CID 102160060) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine
PubChem CID102160060
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name(5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](c2ccccc2)C2=CCCO[C@@H]21
InChIInChI=1S/C22H25NO/c1-17-15-23(16-18-9-4-2-5-10-18)21(19-11-6-3-7-12-19)20-13-8-14-24-22(17)20/h2-7,9-13,17,21-22H,8,14-16H2,1H3/t17-,21+,22-/m1/s1
InChIKeyPIWVQUTXUZOLPE-VOQZNFBZSA-N
XLogP4.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
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 (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine?
The IUPAC name of (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine (CID 102160060) is (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine?
The canonical SMILES for (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine is C[C@@H]1CN(Cc2ccccc2)[C@@H](c2ccccc2)C2=CCCO[C@@H]21.
What is the InChIKey of (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine?
The InChIKey is PIWVQUTXUZOLPE-VOQZNFBZSA-N. The full InChI is InChI=1S/C22H25NO/c1-17-15-23(16-18-9-4-2-5-10-18)21(19-11-6-3-7-12-19)20-13-8-14-24-22(17)20/h2-7,9-13,17,21-22H,8,14-16H2,1H3/t17-,21+,22-/m1/s1.
What are the key properties of (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine?
(5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine has a molecular weight of 319.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,8aR)-6-benzyl-8-methyl-5-phenyl-2,3,5,7,8,8a-hexahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 102160060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).