(5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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

C100H129N8O10+ — CID 160725495

About (5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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 (PubChem CID 160725495) has the molecular formula C100H129N8O10+ and a molecular weight of 1603.18 g/mol. Its IUPAC name is (5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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.

Molecular Properties

• Compound Name: (5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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
• PubChem CID: 160725495
• Molecular Formula: C100H129N8O10+
• Molecular Weight: 1603.18 g/mol
• Exact Mass: 1601.98
• IUPAC Name: (5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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
• SMILES: CC1(C)C(=O)CC[C@]2(C)c3[nH][n+](-c4ccccc4)cc3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@@H]12.CC1(C)[C@@H]2CC/C(=C\O)C(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cnn(-c4ccccc4)c3[C@@]2(C)CCC12OCCO2
• InChI: InChI=1S/2C22H28N2O2.2C20H24N2O.C16H24O4/c1-20(2)18-10-9-16-15-24(17-7-5-4-6-8-17)23-19(16)21(18,3)11-12-22(20)25-13-14-26-22;1-20(2)18-10-9-16-15-23-24(17-7-5-4-6-8-17)19(16)21(18,3)11-12-22(20)25-13-14-26-22;1-19(2)16-10-9-14-13-22(15-7-5-4-6-8-15)21-18(14)20(16,3)12-11-17(19)23;1-19(2)16-10-9-14-13-21-22(15-7-5-4-6-8-15)18(14)20(16,3)12-11-17(19)23;1-14(2)12-5-4-11(10-17)13(18)15(12,3)6-7-16(14)19-8-9-20-16/h2*4-8,15,18H,9-14H2,1-3H3;2*4-8,13,16H,9-12H2,1-3H3;10,12,17H,4-9H2,1-3H3/p+1/b;;;;11-10+/t2*18-,21-;2*16-,20-;12-,15-/m00000/s1
• InChIKey: SETHSATUXDEOMC-KNIANAEGSA-O
• XLogP: 19.07
• TPSA: 199.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.18
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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 (CID 160725495) is (5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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.

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

The canonical SMILES for (5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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 is CC1(C)C(=O)CC[C@]2(C)c3[nH][n+](-c4ccccc4)cc3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@@H]12.CC1(C)[C@@H]2CC/C(=C\O)C(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cn(-c4ccccc4)nc3[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3cnn(-c4ccccc4)c3[C@@]2(C)CCC12OCCO2.

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

The InChIKey is SETHSATUXDEOMC-KNIANAEGSA-O. The full InChI is InChI=1S/2C22H28N2O2.2C20H24N2O.C16H24O4/c1-20(2)18-10-9-16-15-24(17-7-5-4-6-8-17)23-19(16)21(18,3)11-12-22(20)25-13-14-26-22;1-20(2)18-10-9-16-15-23-24(17-7-5-4-6-8-17)19(16)21(18,3)11-12-22(20)25-13-14-26-22;1-19(2)16-10-9-14-13-22(15-7-5-4-6-8-15)21-18(14)20(16,3)12-11-17(19)23;1-19(2)16-10-9-14-13-21-22(15-7-5-4-6-8-15)18(14)20(16,3)12-11-17(19)23;1-14(2)12-5-4-11(10-17)13(18)15(12,3)6-7-16(14)19-8-9-20-16/h2*4-8,15,18H,9-14H2,1-3H3;2*4-8,13,16H,9-12H2,1-3H3;10,12,17H,4-9H2,1-3H3/p+1/b;;;;11-10+/t2*18-,21-;2*16-,20-;12-,15-/m00000/s1.

What are the key properties of (5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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 has a molecular weight of 1603.18 g/mol, XLogP of 19.07, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(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 is sourced from PubChem (CID 160725495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).