(3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene

C21H31N — CID 10613969

IUPAC(3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene
SMILES[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H]4[C@H](C=C(C)C(C)[C@H]4CC[C@@H]31)C[C@@H]2C
InChIInChI=1S/C21H31N/c1-12-10-15-11-13(2)16-8-9-21(4,22-5)18-7-6-17(14(12)3)19(15)20(16)18/h10,13-20H,6-9,11H2,1-4H3/t13-,14?,15+,16+,17+,18-,19+,20+,21-/m0/s1
InChIKeyMNCOLZSEANRVAD-GEBFWYFTSA-N
MW297.49 g/mol
LogP5.58
Rot. Bonds

About (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene

(3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene (PubChem CID 10613969) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene.

Molecular Properties

Compound Name(3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene
PubChem CID10613969
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene
SMILES[C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H]4[C@H](C=C(C)C(C)[C@H]4CC[C@@H]31)C[C@@H]2C
InChIInChI=1S/C21H31N/c1-12-10-15-11-13(2)16-8-9-21(4,22-5)18-7-6-17(14(12)3)19(15)20(16)18/h10,13-20H,6-9,11H2,1-4H3/t13-,14?,15+,16+,17+,18-,19+,20+,21-/m0/s1
InChIKeyMNCOLZSEANRVAD-GEBFWYFTSA-N
XLogP5.58
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.58
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 (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene?
The IUPAC name of (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene (CID 10613969) is (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene.
What is the SMILES notation for (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene?
The canonical SMILES for (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene is [C-]#[N+][C@@]1(C)CC[C@H]2[C@H]3[C@@H]4[C@H](C=C(C)C(C)[C@H]4CC[C@@H]31)C[C@@H]2C.
What is the InChIKey of (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene?
The InChIKey is MNCOLZSEANRVAD-GEBFWYFTSA-N. The full InChI is InChI=1S/C21H31N/c1-12-10-15-11-13(2)16-8-9-21(4,22-5)18-7-6-17(14(12)3)19(15)20(16)18/h10,13-20H,6-9,11H2,1-4H3/t13-,14?,15+,16+,17+,18-,19+,20+,21-/m0/s1.
What are the key properties of (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene?
(3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene has a molecular weight of 297.49 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,6S,8aR,10S,10aR,10bS,10cR)-3-isocyano-3,6,7,10-tetramethyl-2,3a,4,5,5a,6,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene is sourced from PubChem (CID 10613969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).