(1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile

C21H31N — CID 44566851

IUPAC(1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile
SMILESCC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@](C)(C#N)[C@H]3CCC(C)=C1[C@H]23
InChIInChI=1S/C21H31N/c1-13(2)10-16-11-15(4)17-8-9-21(5,12-22)18-7-6-14(3)19(16)20(17)18/h10,15-18,20H,6-9,11H2,1-5H3/t15-,16-,17+,18-,20+,21+/m0/s1
InChIKeyRBUNFUSZHCJPFL-GIADRTNZSA-N
MW297.49 g/mol
LogP5.89
Rot. Bonds1

About (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile

(1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile (PubChem CID 44566851) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile.

Molecular Properties

Compound Name(1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile
PubChem CID44566851
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile
SMILESCC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@](C)(C#N)[C@H]3CCC(C)=C1[C@H]23
InChIInChI=1S/C21H31N/c1-13(2)10-16-11-15(4)17-8-9-21(5,12-22)18-7-6-14(3)19(16)20(17)18/h10,15-18,20H,6-9,11H2,1-5H3/t15-,16-,17+,18-,20+,21+/m0/s1
InChIKeyRBUNFUSZHCJPFL-GIADRTNZSA-N
XLogP5.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile?
The IUPAC name of (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile (CID 44566851) is (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile.
What is the SMILES notation for (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile?
The canonical SMILES for (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile is CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@](C)(C#N)[C@H]3CCC(C)=C1[C@H]23.
What is the InChIKey of (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile?
The InChIKey is RBUNFUSZHCJPFL-GIADRTNZSA-N. The full InChI is InChI=1S/C21H31N/c1-13(2)10-16-11-15(4)17-8-9-21(5,12-22)18-7-6-14(3)19(16)20(17)18/h10,15-18,20H,6-9,11H2,1-5H3/t15-,16-,17+,18-,20+,21+/m0/s1.
What are the key properties of (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile?
(1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile has a molecular weight of 297.49 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile is sourced from PubChem (CID 44566851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).