(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

C21H35NO2 — CID 18603398

IUPAC(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
SMILESCCCC1COC(C2CCC3C[C@](C#N)(CCC)CC[C@@H]3C2)OC1
InChIInChI=1S/C21H35NO2/c1-3-5-16-13-23-20(24-14-16)18-6-7-19-12-21(15-22,9-4-2)10-8-17(19)11-18/h16-20H,3-14H2,1-2H3/t16?,17-,18?,19?,20?,21+/m1/s1
InChIKeyYYMVALOGOGEWDQ-HVGSZJOFSA-N
MW333.52 g/mol
LogP5.30
Rot. Bonds5

About (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

(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 (PubChem CID 18603398) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18603398
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name(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
SMILESCCCC1COC(C2CCC3C[C@](C#N)(CCC)CC[C@@H]3C2)OC1
InChIInChI=1S/C21H35NO2/c1-3-5-16-13-23-20(24-14-16)18-6-7-19-12-21(15-22,9-4-2)10-8-17(19)11-18/h16-20H,3-14H2,1-2H3/t16?,17-,18?,19?,20?,21+/m1/s1
InChIKeyYYMVALOGOGEWDQ-HVGSZJOFSA-N
XLogP5.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile
CID 18596634
1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile
CID 18596616
(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
4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile
CID 18596628
(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603412
(2R,7S)-2,7-dipropyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70428922
(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
[(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
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1COC(C2CCC3C[C@](C#N)(CCC)CC[C@@H]3C2)OC1.
What is the InChIKey of (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?
The InChIKey is YYMVALOGOGEWDQ-HVGSZJOFSA-N. The full InChI is InChI=1S/C21H35NO2/c1-3-5-16-13-23-20(24-14-16)18-6-7-19-12-21(15-22,9-4-2)10-8-17(19)11-18/h16-20H,3-14H2,1-2H3/t16?,17-,18?,19?,20?,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18603398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).