(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C26H37NO2 — CID 54002942

About (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 54002942) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
• PubChem CID: 54002942
• Molecular Formula: C26H37NO2
• Molecular Weight: 395.59 g/mol
• Exact Mass: 395.28
• IUPAC Name: (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
• SMILES: CCCCCCCCC1CCC2C[C@H](C(=O)Oc3ccc(C#N)cc3)CC[C@@H]2C1
• InChI: InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-20-9-12-23-18-24(14-13-22(23)17-20)26(28)29-25-15-10-21(19-27)11-16-25/h10-11,15-16,20,22-24H,2-9,12-14,17-18H2,1H3/t20?,22-,23?,24-/m1/s1
• InChIKey: KMWOXXBXTMSKAF-RSHDMXJRSA-N
• XLogP: 7.05
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.59
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?

The IUPAC name of (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 54002942) is (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

What is the SMILES notation for (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?

The canonical SMILES for (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is CCCCCCCCC1CCC2C[C@H](C(=O)Oc3ccc(C#N)cc3)CC[C@@H]2C1.

What is the InChIKey of (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?

The InChIKey is KMWOXXBXTMSKAF-RSHDMXJRSA-N. The full InChI is InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-20-9-12-23-18-24(14-13-22(23)17-20)26(28)29-25-15-10-21(19-27)11-16-25/h10-11,15-16,20,22-24H,2-9,12-14,17-18H2,1H3/t20?,22-,23?,24-/m1/s1.

What are the key properties of (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?

(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 395.59 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 54002942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).