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

C21H31N — CID 10494262

IUPAC(1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene
SMILES[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3C(=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/h11,15-18,20H,7-10,12H2,1-5H3/t15-,16-,17+,18-,20+,21-/m0/s1
InChIKeyCGHPOZKMBNAYOT-CEMGKJSLSA-N
MW297.49 g/mol
LogP6.04
Rot. Bonds1

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

(1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene (PubChem CID 10494262) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene.

Molecular Properties

Compound Name(1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene
PubChem CID10494262
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene
SMILES[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3C(=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/h11,15-18,20H,7-10,12H2,1-5H3/t15-,16-,17+,18-,20+,21-/m0/s1
InChIKeyCGHPOZKMBNAYOT-CEMGKJSLSA-N
XLogP6.04
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 ≤ 56.04
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 (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene?
The IUPAC name of (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene (CID 10494262) is (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene.
What is the SMILES notation for (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene?
The canonical SMILES for (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene is [C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3C(=C(C)CC[C@@H]31)[C@@H](C=C(C)C)C[C@@H]2C.
What is the InChIKey of (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene?
The InChIKey is CGHPOZKMBNAYOT-CEMGKJSLSA-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/h11,15-18,20H,7-10,12H2,1-5H3/t15-,16-,17+,18-,20+,21-/m0/s1.
What are the key properties of (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene?
(1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene has a molecular weight of 297.49 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene is sourced from PubChem (CID 10494262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).