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

C21H31N — CID 10494261

IUPAC(1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene
SMILES[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(C)=CC[C@@H]31)[C@H](C=C(C)C)C[C@@H]2C
InChIInChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h7,11,15-20H,8-10,12H2,1-5H3/t15-,16+,17+,18-,19-,20+,21-/m0/s1
InChIKeyJMZUVWGIUGYJJE-QCPSMULASA-N
MW297.49 g/mol
LogP5.90
Rot. Bonds1

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

(1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene (PubChem CID 10494261) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene.

Molecular Properties

Compound Name(1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene
PubChem CID10494261
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene
SMILES[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(C)=CC[C@@H]31)[C@H](C=C(C)C)C[C@@H]2C
InChIInChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h7,11,15-20H,8-10,12H2,1-5H3/t15-,16+,17+,18-,19-,20+,21-/m0/s1
InChIKeyJMZUVWGIUGYJJE-QCPSMULASA-N
XLogP5.90
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene?
The IUPAC name of (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene (CID 10494261) is (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene.
What is the SMILES notation for (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene?
The canonical SMILES for (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene is [C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(C)=CC[C@@H]31)[C@H](C=C(C)C)C[C@@H]2C.
What is the InChIKey of (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene?
The InChIKey is JMZUVWGIUGYJJE-QCPSMULASA-N. The full InChI is InChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h7,11,15-20H,8-10,12H2,1-5H3/t15-,16+,17+,18-,19-,20+,21-/m0/s1.
What are the key properties of (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene?
(1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene has a molecular weight of 297.49 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene is sourced from PubChem (CID 10494261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).