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

C21H31N — CID 44559505

IUPAC(1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile
SMILESCC(C)=CC1=C2[C@@H]3[C@H](CC[C@H](C)[C@@]3(C#N)CC[C@@H]2C)[C@@H](C)C1
InChIInChI=1S/C21H31N/c1-13(2)10-17-11-15(4)18-7-6-16(5)21(12-22)9-8-14(3)19(17)20(18)21/h10,14-16,18,20H,6-9,11H2,1-5H3/t14-,15-,16-,18+,20-,21-/m0/s1
InChIKeyRZOWSZJNZPHIJY-XDBTUQKASA-N
MW297.49 g/mol
LogP5.89
Rot. Bonds1

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

(1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile (PubChem CID 44559505) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile.

Molecular Properties

Compound Name(1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile
PubChem CID44559505
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile
SMILESCC(C)=CC1=C2[C@@H]3[C@H](CC[C@H](C)[C@@]3(C#N)CC[C@@H]2C)[C@@H](C)C1
InChIInChI=1S/C21H31N/c1-13(2)10-17-11-15(4)18-7-6-16(5)21(12-22)9-8-14(3)19(17)20(18)21/h10,14-16,18,20H,6-9,11H2,1-5H3/t14-,15-,16-,18+,20-,21-/m0/s1
InChIKeyRZOWSZJNZPHIJY-XDBTUQKASA-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

Analyze (1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile?
The IUPAC name of (1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile (CID 44559505) is (1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile.
What is the SMILES notation for (1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile?
The canonical SMILES for (1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile is CC(C)=CC1=C2[C@@H]3[C@H](CC[C@H](C)[C@@]3(C#N)CC[C@@H]2C)[C@@H](C)C1.
What is the InChIKey of (1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile?
The InChIKey is RZOWSZJNZPHIJY-XDBTUQKASA-N. The full InChI is InChI=1S/C21H31N/c1-13(2)10-17-11-15(4)18-7-6-16(5)21(12-22)9-8-14(3)19(17)20(18)21/h10,14-16,18,20H,6-9,11H2,1-5H3/t14-,15-,16-,18+,20-,21-/m0/s1.
What are the key properties of (1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile?
(1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-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,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile is sourced from PubChem (CID 44559505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).