(5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane

C78H122N2O16 — CID 157237471

About (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane

(5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane (PubChem CID 157237471) has the molecular formula C78H122N2O16 and a molecular weight of 1343.83 g/mol. Its IUPAC name is (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane.

Molecular Properties

• Compound Name: (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane
• PubChem CID: 157237471
• Molecular Formula: C78H122N2O16
• Molecular Weight: 1343.83 g/mol
• Exact Mass: 1342.88
• IUPAC Name: (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane
• SMILES: C.C[C@]12CCC(=O)C=C1CCC[C@@H]2O.C[C@]12CCC(=O)C[C@@H]1CCC[C@@H]2O.C[C@]12CCC3(C[C@@H]1CC/C(=C\O)C2=O)OCCO3.C[C@]12CCC3(C[C@@H]1CCCC2=O)OCCO3.C[C@]12CCC3(C[C@@H]1CCC[C@@H]2O)OCCO3.Cn1cc2c(n1)[C@@]1(C)CCC3(C[C@@H]1CC2)OCCO3
• InChI: InChI=1S/C15H22N2O2.C14H20O4.C13H22O3.C13H20O3.C11H18O2.C11H16O2.CH4/c1-14-5-6-15(18-7-8-19-15)9-12(14)4-3-11-10-17(2)16-13(11)14;1-13-4-5-14(17-6-7-18-14)8-11(13)3-2-10(9-15)12(13)16;2*1-12-5-6-13(15-7-8-16-13)9-10(12)3-2-4-11(12)14;2*1-11-6-5-9(12)7-8(11)3-2-4-10(11)13;/h10,12H,3-9H2,1-2H3;9,11,15H,2-8H2,1H3;10-11,14H,2-9H2,1H3;10H,2-9H2,1H3;8,10,13H,2-7H2,1H3;7,10,13H,2-6H2,1H3;1H4/b;10-9+;;;;;/t12-,14-;11-,13-;10-,11-,12-;10-,12-;8-,10-,11-;10-,11-;/m000000./s1
• InChIKey: AUURHPWDBIOEHQ-UJYLUCBPSA-N
• XLogP: 13.25
• TPSA: 240.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.83
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane?

The IUPAC name of (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane (CID 157237471) is (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane.

What is the SMILES notation for (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane?

The canonical SMILES for (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane is C.C[C@]12CCC(=O)C=C1CCC[C@@H]2O.C[C@]12CCC(=O)C[C@@H]1CCC[C@@H]2O.C[C@]12CCC3(C[C@@H]1CC/C(=C\O)C2=O)OCCO3.C[C@]12CCC3(C[C@@H]1CCCC2=O)OCCO3.C[C@]12CCC3(C[C@@H]1CCC[C@@H]2O)OCCO3.Cn1cc2c(n1)[C@@]1(C)CCC3(C[C@@H]1CC2)OCCO3.

What is the InChIKey of (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane?

The InChIKey is AUURHPWDBIOEHQ-UJYLUCBPSA-N. The full InChI is InChI=1S/C15H22N2O2.C14H20O4.C13H22O3.C13H20O3.C11H18O2.C11H16O2.CH4/c1-14-5-6-15(18-7-8-19-15)9-12(14)4-3-11-10-17(2)16-13(11)14;1-13-4-5-14(17-6-7-18-14)8-11(13)3-2-10(9-15)12(13)16;2*1-12-5-6-13(15-7-8-16-13)9-10(12)3-2-4-11(12)14;2*1-11-6-5-9(12)7-8(11)3-2-4-10(11)13;/h10,12H,3-9H2,1-2H3;9,11,15H,2-8H2,1H3;10-11,14H,2-9H2,1H3;10H,2-9H2,1H3;8,10,13H,2-7H2,1H3;7,10,13H,2-6H2,1H3;1H4/b;10-9+;;;;;/t12-,14-;11-,13-;10-,11-,12-;10-,12-;8-,10-,11-;10-,11-;/m000000./s1.

What are the key properties of (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane?

(5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane has a molecular weight of 1343.83 g/mol, XLogP of 13.25, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5'aS,9'aS)-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(1S,4aS,8aS)-8a-methylspiro[1,2,3,4,4a,5,7,8-octahydronaphthalene-6,2'-1,3-dioxolane]-1-ol;(4'aS,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4aS,5S,8aS)-5-hydroxy-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one;(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one;(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane is sourced from PubChem (CID 157237471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).