(4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane

C97H132N10O12 — CID 159595341

About (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane

(4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane (PubChem CID 159595341) has the molecular formula C97H132N10O12 and a molecular weight of 1630.18 g/mol. Its IUPAC name is (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane.

Molecular Properties

• Compound Name: (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane
• PubChem CID: 159595341
• Molecular Formula: C97H132N10O12
• Molecular Weight: 1630.18 g/mol
• Exact Mass: 1629.00
• IUPAC Name: (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane
• SMILES: C.C.C.C[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@@H]12.C[C@H]1[C@@H]2CCC(C(=O)c3ccccn3)C(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCCC(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(nn(C)c3-c3ccccn3)[C@@]2(C)CCC12OCCO2
• InChI: InChI=1S/C21H27N3O2.C20H23N3O2.C20H25NO4.C19H23N3O.C14H22O3.3CH4/c1-14-16-8-7-15-18(17-6-4-5-11-22-17)24(3)23-19(15)20(16,2)9-10-21(14)25-12-13-26-21;1-12-15-8-7-14-17(16-6-4-5-9-21-16)23(3)22-19(14)20(15,2)10-13(11-24)18(12)25;1-13-15-7-6-14(17(22)16-5-3-4-10-21-16)18(23)19(15,2)8-9-20(13)24-11-12-25-20;1-12-14-8-7-13-17(15-6-4-5-11-20-15)22(3)21-18(13)19(14,2)10-9-16(12)23;1-10-11-4-3-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14;;;/h4-6,11,14,16H,7-10,12-13H2,1-3H3;4-6,9,11-12,15,24H,7-8,10H2,1-3H3;3-5,10,13-15H,6-9,11-12H2,1-2H3;4-6,11-12,14H,7-10H2,1-3H3;10-11H,3-9H2,1-2H3;3*1H4/b;13-11-;;;;;;/t14-,16-,20-;12-,15-,20-;13-,14?,15-,19-;12-,14-,19-;10-,11-,13-;;;/m00000.../s1
• InChIKey: MKTOBYQJZQCBBE-QXSDVPJXSA-N
• XLogP: 17.61
• TPSA: 265.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 5
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.18
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane?

The IUPAC name of (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane (CID 159595341) is (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane.

What is the SMILES notation for (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane?

The canonical SMILES for (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane is C.C.C.C[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@@H]12.C[C@@H]1C(=O)CC[C@]2(C)c3nn(C)c(-c4ccccn4)c3CC[C@@H]12.C[C@H]1[C@@H]2CCC(C(=O)c3ccccn3)C(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCCC(=O)[C@@]2(C)CCC12OCCO2.C[C@H]1[C@@H]2CCc3c(nn(C)c3-c3ccccn3)[C@@]2(C)CCC12OCCO2.

What is the InChIKey of (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane?

The InChIKey is MKTOBYQJZQCBBE-QXSDVPJXSA-N. The full InChI is InChI=1S/C21H27N3O2.C20H23N3O2.C20H25NO4.C19H23N3O.C14H22O3.3CH4/c1-14-16-8-7-15-18(17-6-4-5-11-22-17)24(3)23-19(15)20(16,2)9-10-21(14)25-12-13-26-21;1-12-15-8-7-14-17(16-6-4-5-9-21-16)23(3)22-19(14)20(15,2)10-13(11-24)18(12)25;1-13-15-7-6-14(17(22)16-5-3-4-10-21-16)18(23)19(15,2)8-9-20(13)24-11-12-25-20;1-12-14-8-7-13-17(15-6-4-5-11-20-15)22(3)21-18(13)19(14,2)10-9-16(12)23;1-10-11-4-3-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14;;;/h4-6,11,14,16H,7-10,12-13H2,1-3H3;4-6,9,11-12,15,24H,7-8,10H2,1-3H3;3-5,10,13-15H,6-9,11-12H2,1-2H3;4-6,11-12,14H,7-10H2,1-3H3;10-11H,3-9H2,1-2H3;3*1H4/b;13-11-;;;;;;/t14-,16-,20-;12-,15-,20-;13-,14?,15-,19-;12-,14-,19-;10-,11-,13-;;;/m00000.../s1.

What are the key properties of (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane?

(4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane has a molecular weight of 1630.18 g/mol, XLogP of 17.61, 5 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane is sourced from PubChem (CID 159595341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).