[(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate

C24H39NO2 — CID 18603490

IUPAC[(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC2CCC3C[C@](C#N)(CCC)CC[C@@H]3C2)CC1
InChIInChI=1S/C24H39NO2/c1-3-5-18-6-8-19(9-7-18)23(26)27-22-11-10-21-16-24(17-25,13-4-2)14-12-20(21)15-22/h18-22H,3-16H2,1-2H3/t18?,19?,20-,21?,22?,24+/m1/s1
InChIKeyKRMBSCHWYLTGMH-UGUYYKJWSA-N
MW373.58 g/mol
LogP6.41
Rot. Bonds6

About [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate

[(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate (PubChem CID 18603490) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate
PubChem CID18603490
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name[(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC2CCC3C[C@](C#N)(CCC)CC[C@@H]3C2)CC1
InChIInChI=1S/C24H39NO2/c1-3-5-18-6-8-19(9-7-18)23(26)27-22-11-10-21-16-24(17-25,13-4-2)14-12-20(21)15-22/h18-22H,3-16H2,1-2H3/t18?,19?,20-,21?,22?,24+/m1/s1
InChIKeyKRMBSCHWYLTGMH-UGUYYKJWSA-N
XLogP6.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate
CID 54216217
(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate
CID 54284529
(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819351
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436
(2S,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
(2S,4aR)-2-propyl-6-(5-propyl-1,3-dioxan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603398
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447
(2R,7S)-2,7-dipropyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70428922

Frequently Asked Questions

What is the IUPAC name of [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate (CID 18603490) is [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)OC2CCC3C[C@](C#N)(CCC)CC[C@@H]3C2)CC1.
What is the InChIKey of [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is KRMBSCHWYLTGMH-UGUYYKJWSA-N. The full InChI is InChI=1S/C24H39NO2/c1-3-5-18-6-8-19(9-7-18)23(26)27-22-11-10-21-16-24(17-25,13-4-2)14-12-20(21)15-22/h18-22H,3-16H2,1-2H3/t18?,19?,20-,21?,22?,24+/m1/s1.
What are the key properties of [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate?
[(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 373.58 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aR)-6-cyano-6-propyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 18603490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).