(1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile

C54H77NO7S6 — CID 157418784

About (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile

(1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile (PubChem CID 157418784) has the molecular formula C54H77NO7S6 and a molecular weight of 1044.61 g/mol. Its IUPAC name is (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile.

Molecular Properties

• Compound Name: (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile
• PubChem CID: 157418784
• Molecular Formula: C54H77NO7S6
• Molecular Weight: 1044.61 g/mol
• Exact Mass: 1043.40
• IUPAC Name: (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile
• SMILES: CC12CCC(=O)C=C1CCCC2=O.CC12CCC3(C=C1CCCC2=O)SCCS3.C[C@]12CCC(=O)C=C1CCC[C@@H]2C=O.C[C@]12CCC3(C=C1CCC[C@@H]2C=O)SCCS3.N#CCO.SCCS
• InChI: InChI=1S/C14H20OS2.C13H18OS2.C12H16O2.C11H14O2.C2H3NO.C2H6S2/c1-13-5-6-14(16-7-8-17-14)9-11(13)3-2-4-12(13)10-15;1-12-5-6-13(15-7-8-16-13)9-10(12)3-2-4-11(12)14;1-12-6-5-11(14)7-9(12)3-2-4-10(12)8-13;1-11-6-5-9(12)7-8(11)3-2-4-10(11)13;2*3-1-2-4/h9-10,12H,2-8H2,1H3;9H,2-8H2,1H3;7-8,10H,2-6H2,1H3;7H,2-6H2,1H3;4H,2H2;3-4H,1-2H2/t12-,13+;;10-,12+;;;/m1.1.../s1
• InChIKey: BPDWXCDSNPAEKO-HDQVBYMMSA-N
• XLogP: 12.19
• TPSA: 146.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.61
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile?

The IUPAC name of (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile (CID 157418784) is (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile.

What is the SMILES notation for (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile?

The canonical SMILES for (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile is CC12CCC(=O)C=C1CCCC2=O.CC12CCC3(C=C1CCCC2=O)SCCS3.C[C@]12CCC(=O)C=C1CCC[C@@H]2C=O.C[C@]12CCC3(C=C1CCC[C@@H]2C=O)SCCS3.N#CCO.SCCS.

What is the InChIKey of (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile?

The InChIKey is BPDWXCDSNPAEKO-HDQVBYMMSA-N. The full InChI is InChI=1S/C14H20OS2.C13H18OS2.C12H16O2.C11H14O2.C2H3NO.C2H6S2/c1-13-5-6-14(16-7-8-17-14)9-11(13)3-2-4-12(13)10-15;1-12-5-6-13(15-7-8-16-13)9-10(12)3-2-4-11(12)14;1-12-6-5-11(14)7-9(12)3-2-4-10(12)8-13;1-11-6-5-9(12)7-8(11)3-2-4-10(11)13;2*3-1-2-4/h9-10,12H,2-8H2,1H3;9H,2-8H2,1H3;7-8,10H,2-6H2,1H3;7H,2-6H2,1H3;4H,2H2;3-4H,1-2H2/t12-,13+;;10-,12+;;;/m1.1.../s1.

What are the key properties of (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile?

(1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile has a molecular weight of 1044.61 g/mol, XLogP of 12.19, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile is sourced from PubChem (CID 157418784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).