(5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane

C111H166N10O15 — CID 157167549

About (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane

(5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane (PubChem CID 157167549) has the molecular formula C111H166N10O15 and a molecular weight of 1882.61 g/mol. Its IUPAC name is (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane.

Molecular Properties

• Compound Name: (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane
• PubChem CID: 157167549
• Molecular Formula: C111H166N10O15
• Molecular Weight: 1882.61 g/mol
• Exact Mass: 1881.26
• IUPAC Name: (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane
• SMILES: CC1(C)[C@@H]2CC/C(=C\O)C(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCCC(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCC[C@H](O)[C@@]2(C)CCC12OCCO2.Cn1cc2c(n1)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.Cn1ncc2c1[C@@]1(C)CCC3(OCCO3)C(C)(C)[C@@H]1CC2.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C17H26N2O2.C16H21N3O.C16H19N3O.C16H24O4.C15H22N2O.C15H26O3.C15H24O3.CH4/c1-15(2)13-6-5-12-11-18-19(4)14(12)16(13,3)7-8-17(15)20-9-10-21-17;2*1-15(2)12-7-6-10-9-19(5)18-13(10)16(12,3)8-11(17-4)14(15)20;1-14(2)12-5-4-11(10-17)13(18)15(12,3)6-7-16(14)19-8-9-20-16;1-14(2)11-6-5-10-9-17(4)16-13(10)15(11,3)8-7-12(14)18;2*1-13(2)11-5-4-6-12(16)14(11,3)7-8-15(13)17-9-10-18-15;/h11,13H,5-10H2,1-4H3;9,12,20H,6-8H2,1-3,5H3;8-9,12H,6-7H2,1-3,5H3;10,12,17H,4-9H2,1-3H3;9,11H,5-8H2,1-4H3;11-12,16H,4-10H2,1-3H3;11H,4-10H2,1-3H3;1H4/b;;;11-10+;;;;/t13-,16-;2*12-,16-;12-,15-;11-,15-;11-,12-,14-;11-,14-;/m0000000./s1/i;;;;;;;1T
• InChIKey: ANBYAAXGOCCDDJ-JEGILPPLSA-N
• XLogP: 20.70
• TPSA: 282.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.61
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane?

The IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane (CID 157167549) is (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane.

What is the SMILES notation for (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane?

The canonical SMILES for (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane is CC1(C)[C@@H]2CC/C(=C\O)C(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCCC(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCC[C@H](O)[C@@]2(C)CCC12OCCO2.Cn1cc2c(n1)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.Cn1ncc2c1[C@@]1(C)CCC3(OCCO3)C(C)(C)[C@@H]1CC2.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane?

The InChIKey is ANBYAAXGOCCDDJ-JEGILPPLSA-N. The full InChI is InChI=1S/C17H26N2O2.C16H21N3O.C16H19N3O.C16H24O4.C15H22N2O.C15H26O3.C15H24O3.CH4/c1-15(2)13-6-5-12-11-18-19(4)14(12)16(13,3)7-8-17(15)20-9-10-21-17;2*1-15(2)12-7-6-10-9-19(5)18-13(10)16(12,3)8-11(17-4)14(15)20;1-14(2)12-5-4-11(10-17)13(18)15(12,3)6-7-16(14)19-8-9-20-16;1-14(2)11-6-5-10-9-17(4)16-13(10)15(11,3)8-7-12(14)18;2*1-13(2)11-5-4-6-12(16)14(11,3)7-8-15(13)17-9-10-18-15;/h11,13H,5-10H2,1-4H3;9,12,20H,6-8H2,1-3,5H3;8-9,12H,6-7H2,1-3,5H3;10,12,17H,4-9H2,1-3H3;9,11H,5-8H2,1-4H3;11-12,16H,4-10H2,1-3H3;11H,4-10H2,1-3H3;1H4/b;;;11-10+;;;;/t13-,16-;2*12-,16-;12-,15-;11-,15-;11-,12-,14-;11-,14-;/m0000000./s1/i;;;;;;;1T.

What are the key properties of (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane?

(5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane has a molecular weight of 1882.61 g/mol, XLogP of 20.70, 0 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,9aS)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-1',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(1'S,4'aR,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydro-1H-naphthalene]-1'-ol;(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol;tritiomethane is sourced from PubChem (CID 157167549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).