(1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C32H44O9S17 — CID 158770584

About (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

(1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 158770584) has the molecular formula C32H44O9S17 and a molecular weight of 1117.83 g/mol. Its IUPAC name is (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

• Compound Name: (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• PubChem CID: 158770584
• Molecular Formula: C32H44O9S17
• Molecular Weight: 1117.83 g/mol
• Exact Mass: 1115.82
• IUPAC Name: (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• SMILES: C=C[C@@H]1[C@H]2C(=O)CC[C@@H](C)[C@]2(C)CC[C@H]1C(=O)O.C=C[C@H]1[C@H](C=O)CC[C@@]2(C)[C@H](C)CCC(=O)[C@H]12.O=C=O.O=C=O.S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C15H22O3.C15H22O2.2CO2.S9.S8/c1-4-10-11(14(17)18)7-8-15(3)9(2)5-6-12(16)13(10)15;1-4-12-11(9-16)7-8-15(3)10(2)5-6-13(17)14(12)15;2*2-1-3;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h4,9-11,13H,1,5-8H2,2-3H3,(H,17,18);4,9-12,14H,1,5-8H2,2-3H3;;;;/t9-,10+,11-,13+,15+;10-,11+,12+,14+,15+;;;;/m11..../s1
• InChIKey: IPUTYQVXZXEJFD-ANKHXJHBSA-N
• XLogP: 4.72
• TPSA: 156.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.83
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The IUPAC name of (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 158770584) is (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

What is the SMILES notation for (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The canonical SMILES for (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is C=C[C@@H]1[C@H]2C(=O)CC[C@@H](C)[C@]2(C)CC[C@H]1C(=O)O.C=C[C@H]1[C@H](C=O)CC[C@@]2(C)[C@H](C)CCC(=O)[C@H]12.O=C=O.O=C=O.S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S.

What is the InChIKey of (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The InChIKey is IPUTYQVXZXEJFD-ANKHXJHBSA-N. The full InChI is InChI=1S/C15H22O3.C15H22O2.2CO2.S9.S8/c1-4-10-11(14(17)18)7-8-15(3)9(2)5-6-12(16)13(10)15;1-4-12-11(9-16)7-8-15(3)10(2)5-6-13(17)14(12)15;2*2-1-3;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h4,9-11,13H,1,5-8H2,2-3H3,(H,17,18);4,9-12,14H,1,5-8H2,2-3H3;;;;/t9-,10+,11-,13+,15+;10-,11+,12+,14+,15+;;;;/m11..../s1.

What are the key properties of (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

(1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 1117.83 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 158770584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).