(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]

C₁₈H₂₈O₂ — CID 11425881

About (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]

(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] (PubChem CID 11425881) has the molecular formula C₁₈H₂₈O₂ and a molecular weight of 276.42 g/mol. Its IUPAC name is (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane].

Molecular Properties

• Compound Name: (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]
• PubChem CID: 11425881
• Molecular Formula: C₁₈H₂₈O₂
• Molecular Weight: 276.42 g/mol
• Exact Mass: 276.21
• IUPAC Name: (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]
• SMILES: CC/C=C1\CCC2(COC(C)(C)OC2)[C@@H]2CCC=C[C@@H]12
• InChI: InChI=1S/C18H28O2/c1-4-7-14-10-11-18(12-19-17(2,3)20-13-18)16-9-6-5-8-15(14)16/h5,7-8,15-16H,4,6,9-13H2,1-3H3/b14-7+/t15-,16+/m0/s1
• InChIKey: ZMCHUCSGCRXIIU-DMNRVOQQSA-N
• XLogP: 4.47
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.42
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]?

The IUPAC name of (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] (CID 11425881) is (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane].

What is the SMILES notation for (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]?

The canonical SMILES for (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] is CC/C=C1\CCC2(COC(C)(C)OC2)[C@@H]2CCC=C[C@@H]12.

What is the InChIKey of (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]?

The InChIKey is ZMCHUCSGCRXIIU-DMNRVOQQSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-7-14-10-11-18(12-19-17(2,3)20-13-18)16-9-6-5-8-15(14)16/h5,7-8,15-16H,4,6,9-13H2,1-3H3/b14-7+/t15-,16+/m0/s1.

What are the key properties of (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]?

(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] has a molecular weight of 276.42 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] is sourced from PubChem (CID 11425881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11425881 — identifiers, structure, computed properties (public domain)

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