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

C21H27NO2 — CID 86317887

IUPAC[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
SMILESCCC[C@@H]1CC[C@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)CC[C@@H]2C1
InChIInChI=1S/C21H27NO2/c1-2-3-15-4-9-19-13-20(11-10-18(19)12-15)24-21(23)17-7-5-16(14-22)6-8-17/h5-8,15,18-20H,2-4,9-13H2,1H3/t15-,18-,19+,20-/m1/s1
InChIKeyJKVCNOBRCAVQPE-GEALJGNFSA-N
MW325.45 g/mol
LogP5.10
Rot. Bonds4

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

[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate (PubChem CID 86317887) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
PubChem CID86317887
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
SMILESCCC[C@@H]1CC[C@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)CC[C@@H]2C1
InChIInChI=1S/C21H27NO2/c1-2-3-15-4-9-19-13-20(11-10-18(19)12-15)24-21(23)17-7-5-16(14-22)6-8-17/h5-8,15,18-20H,2-4,9-13H2,1H3/t15-,18-,19+,20-/m1/s1
InChIKeyJKVCNOBRCAVQPE-GEALJGNFSA-N
XLogP5.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate?
The IUPAC name of [(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate (CID 86317887) is [(2R,4aR,6R,8aS)-6-propyl-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-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate?
The canonical SMILES for [(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate is CCC[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-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate?
The InChIKey is JKVCNOBRCAVQPE-GEALJGNFSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-3-15-4-9-19-13-20(11-10-18(19)12-15)24-21(23)17-7-5-16(14-22)6-8-17/h5-8,15,18-20H,2-4,9-13H2,1H3/t15-,18-,19+,20-/m1/s1.
What are the key properties of [(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate?
[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate has a molecular weight of 325.45 g/mol, XLogP of 5.10, 4 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-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 86317887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).