(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C23H34O2 — CID 90135247

IUPAC(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCOCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccc(C)cc3)[C@H]2C1
InChIInChI=1S/C23H34O2/c1-17-7-9-18(10-8-17)11-12-21-22-15-19(6-4-3-5-13-25-2)14-20(22)16-23(21)24/h7-12,19-24H,3-6,13-16H2,1-2H3/b12-11+/t19?,20-,21+,22-,23+/m0/s1
InChIKeyODOUMZHIZSZOQO-VBUFGGTMSA-N
MW342.52 g/mol
LogP5.24
Rot. Bonds8

About (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 90135247) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID90135247
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCOCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccc(C)cc3)[C@H]2C1
InChIInChI=1S/C23H34O2/c1-17-7-9-18(10-8-17)11-12-21-22-15-19(6-4-3-5-13-25-2)14-20(22)16-23(21)24/h7-12,19-24H,3-6,13-16H2,1-2H3/b12-11+/t19?,20-,21+,22-,23+/m0/s1
InChIKeyODOUMZHIZSZOQO-VBUFGGTMSA-N
XLogP5.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 90135247) is (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccc(C)cc3)[C@H]2C1.
What is the InChIKey of (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is ODOUMZHIZSZOQO-VBUFGGTMSA-N. The full InChI is InChI=1S/C23H34O2/c1-17-7-9-18(10-8-17)11-12-21-22-15-19(6-4-3-5-13-25-2)14-20(22)16-23(21)24/h7-12,19-24H,3-6,13-16H2,1-2H3/b12-11+/t19?,20-,21+,22-,23+/m0/s1.
What are the key properties of (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 342.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 90135247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).