(5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine

C23H31NO — CID 143070049

IUPAC(5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine
SMILESC=C/C=C(\C=C1/CN[C@@H](c2ccccc2C)C2CCCOC12)C(C)C
InChIInChI=1S/C23H31NO/c1-5-9-18(16(2)3)14-19-15-24-22(20-11-7-6-10-17(20)4)21-12-8-13-25-23(19)21/h5-7,9-11,14,16,21-24H,1,8,12-13,15H2,2-4H3/b18-9+,19-14+/t21?,22-,23?/m0/s1
InChIKeyVSCMMFFFODDGRD-OBEQKTSBSA-N
MW337.51 g/mol
LogP5.13
Rot. Bonds4

About (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine

(5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 143070049) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine
PubChem CID143070049
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name(5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine
SMILESC=C/C=C(\C=C1/CN[C@@H](c2ccccc2C)C2CCCOC12)C(C)C
InChIInChI=1S/C23H31NO/c1-5-9-18(16(2)3)14-19-15-24-22(20-11-7-6-10-17(20)4)21-12-8-13-25-23(19)21/h5-7,9-11,14,16,21-24H,1,8,12-13,15H2,2-4H3/b18-9+,19-14+/t21?,22-,23?/m0/s1
InChIKeyVSCMMFFFODDGRD-OBEQKTSBSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine
CID 11824300
(1R,1'S)-N-benzylspiro[3,4-dihydroisochromene-1,3'-cyclohexane]-1'-amine
CID 162674594
1-(3,4-dihydro-1H-isochromen-1-yl)-N-(2-phenylpropyl)propan-2-amine
CID 177649191
Lycorenan
CID 9548788
8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 143070114
(1S)-5-(2,2-difluoro-1-methoxyethyl)-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 164071041
[2-[2-(Aminomethyl)-4-fluorophenyl]-4-ethoxypiperidin-3-ylidene]methanone
CID 174469962
(1R,4aR,10bS)-N-benzyl-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-1-amine
CID 24884666
(1R,4aR,10bS)-N-hexyl-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-1-amine
CID 101854894
Methoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 129786510
(2S,4aS,7R,8S,8aR)-4,4,7,8-tetramethyl-2-[(E)-2-phenylethenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 134880128
Lythran
CID 16686090

Frequently Asked Questions

What is the IUPAC name of (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine (CID 143070049) is (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine is C=C/C=C(\C=C1/CN[C@@H](c2ccccc2C)C2CCCOC12)C(C)C.
What is the InChIKey of (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is VSCMMFFFODDGRD-OBEQKTSBSA-N. The full InChI is InChI=1S/C23H31NO/c1-5-9-18(16(2)3)14-19-15-24-22(20-11-7-6-10-17(20)4)21-12-8-13-25-23(19)21/h5-7,9-11,14,16,21-24H,1,8,12-13,15H2,2-4H3/b18-9+,19-14+/t21?,22-,23?/m0/s1.
What are the key properties of (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine?
(5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 337.51 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 143070049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).