[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate

C23H31NO2 — CID 86317883

IUPAC[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
SMILESCCCCC[C@@H]1CC[C@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)CC[C@@H]2C1
InChIInChI=1S/C23H31NO2/c1-2-3-4-5-17-6-11-21-15-22(13-12-20(21)14-17)26-23(25)19-9-7-18(16-24)8-10-19/h7-10,17,20-22H,2-6,11-15H2,1H3/t17-,20-,21+,22-/m1/s1
InChIKeyOXZATOZCOBSUCE-HLRQEUIKSA-N
MW353.51 g/mol
LogP5.88
Rot. Bonds6

About [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate

[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate (PubChem CID 86317883) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
PubChem CID86317883
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
SMILESCCCCC[C@@H]1CC[C@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)CC[C@@H]2C1
InChIInChI=1S/C23H31NO2/c1-2-3-4-5-17-6-11-21-15-22(13-12-20(21)14-17)26-23(25)19-9-7-18(16-24)8-10-19/h7-10,17,20-22H,2-6,11-15H2,1H3/t17-,20-,21+,22-/m1/s1
InChIKeyOXZATOZCOBSUCE-HLRQEUIKSA-N
XLogP5.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate with MolForge

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Related Compounds

[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317887
(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-hydroxybenzoate
CID 72942327
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate
CID 45358851
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
CID 19846955
[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
CID 19847031
[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate
CID 123376885
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate?
The IUPAC name of [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate (CID 86317883) is [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate?
The canonical SMILES for [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate is CCCCC[C@@H]1CC[C@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)CC[C@@H]2C1.
What is the InChIKey of [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate?
The InChIKey is OXZATOZCOBSUCE-HLRQEUIKSA-N. The full InChI is InChI=1S/C23H31NO2/c1-2-3-4-5-17-6-11-21-15-22(13-12-20(21)14-17)26-23(25)19-9-7-18(16-24)8-10-19/h7-10,17,20-22H,2-6,11-15H2,1H3/t17-,20-,21+,22-/m1/s1.
What are the key properties of [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate?
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate has a molecular weight of 353.51 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 86317883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).