(4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one

C19H28O4 — CID 101120551

IUPAC(4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one
SMILESCO[C@H]1C=CC[C@@]2(C)C3(C=C(C)C(=O)[C@@]12C)OCC(C)(C)CO3
InChIInChI=1S/C19H28O4/c1-13-10-19(22-11-16(2,3)12-23-19)17(4)9-7-8-14(21-6)18(17,5)15(13)20/h7-8,10,14H,9,11-12H2,1-6H3/t14-,17+,18+/m0/s1
InChIKeyOBQRXXNIFOHFBW-BMGDILEWSA-N
MW320.43 g/mol
LogP3.27
Rot. Bonds1

About (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one

(4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one (PubChem CID 101120551) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one.

Molecular Properties

Compound Name(4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one
PubChem CID101120551
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one
SMILESCO[C@H]1C=CC[C@@]2(C)C3(C=C(C)C(=O)[C@@]12C)OCC(C)(C)CO3
InChIInChI=1S/C19H28O4/c1-13-10-19(22-11-16(2,3)12-23-19)17(4)9-7-8-14(21-6)18(17,5)15(13)20/h7-8,10,14H,9,11-12H2,1-6H3/t14-,17+,18+/m0/s1
InChIKeyOBQRXXNIFOHFBW-BMGDILEWSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one?
The IUPAC name of (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one (CID 101120551) is (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one.
What is the SMILES notation for (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one?
The canonical SMILES for (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one is CO[C@H]1C=CC[C@@]2(C)C3(C=C(C)C(=O)[C@@]12C)OCC(C)(C)CO3.
What is the InChIKey of (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one?
The InChIKey is OBQRXXNIFOHFBW-BMGDILEWSA-N. The full InChI is InChI=1S/C19H28O4/c1-13-10-19(22-11-16(2,3)12-23-19)17(4)9-7-8-14(21-6)18(17,5)15(13)20/h7-8,10,14H,9,11-12H2,1-6H3/t14-,17+,18+/m0/s1.
What are the key properties of (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one?
(4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one has a molecular weight of 320.43 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,8'S,8'aR)-8'-methoxy-2',4'a,5,5,8'a-pentamethylspiro[1,3-dioxane-2,4'-5,8-dihydronaphthalene]-1'-one is sourced from PubChem (CID 101120551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).