(5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one

C45H64N6O5 — CID 167588361

About (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one

(5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one (PubChem CID 167588361) has the molecular formula C45H64N6O5 and a molecular weight of 769.04 g/mol. Its IUPAC name is (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
• PubChem CID: 167588361
• Molecular Formula: C45H64N6O5
• Molecular Weight: 769.04 g/mol
• Exact Mass: 768.49
• IUPAC Name: (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
• SMILES: C[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nn(C)cc3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nn(C)cc3CC[C@@H]12.C[C@H]1[C@@H]2CCc3cn(C)nc3[C@@]2(C)CCC12OCCO2
• InChI: InChI=1S/C16H24N2O2.C15H20N2O2.C14H20N2O/c1-11-13-5-4-12-10-18(3)17-14(12)15(13,2)6-7-16(11)19-8-9-20-16;1-9-12-5-4-10-7-17(3)16-14(10)15(12,2)6-11(8-18)13(9)19;1-9-11-5-4-10-8-16(3)15-13(10)14(11,2)7-6-12(9)17/h10-11,13H,4-9H2,1-3H3;7-9,12,18H,4-6H2,1-3H3;8-9,11H,4-7H2,1-3H3/b;11-8-;/t11-,13-,15-;9-,12-,15-;9-,11-,14-/m000/s1
• InChIKey: ICDJMJBBDYGIIM-XPBXEHGPSA-N
• XLogP: 6.94
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.04
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?

The IUPAC name of (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one (CID 167588361) is (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one.

What is the SMILES notation for (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?

The canonical SMILES for (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one is C[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nn(C)cc3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nn(C)cc3CC[C@@H]12.C[C@H]1[C@@H]2CCc3cn(C)nc3[C@@]2(C)CCC12OCCO2.

What is the InChIKey of (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?

The InChIKey is ICDJMJBBDYGIIM-XPBXEHGPSA-N. The full InChI is InChI=1S/C16H24N2O2.C15H20N2O2.C14H20N2O/c1-11-13-5-4-12-10-18(3)17-14(12)15(13,2)6-7-16(11)19-8-9-20-16;1-9-12-5-4-10-7-17(3)16-14(10)15(12,2)6-11(8-18)13(9)19;1-9-11-5-4-10-8-16(3)15-13(10)14(11,2)7-6-12(9)17/h10-11,13H,4-9H2,1-3H3;7-9,12,18H,4-6H2,1-3H3;8-9,11H,4-7H2,1-3H3/b;11-8-;/t11-,13-,15-;9-,12-,15-;9-,11-,14-/m000/s1.

What are the key properties of (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?

(5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one has a molecular weight of 769.04 g/mol, XLogP of 6.94, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 167588361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).