(4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one

C17H24O3 — CID 101120539

IUPAC(4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESCC1=CC(=O)[C@@H]2[C@@H](CC=C[C@@H]2C)C12OCC(C)(C)CO2
InChIInChI=1S/C17H24O3/c1-11-6-5-7-13-15(11)14(18)8-12(2)17(13)19-9-16(3,4)10-20-17/h5-6,8,11,13,15H,7,9-10H2,1-4H3/t11-,13+,15-/m0/s1
InChIKeyIZJGLBQJHOKGQN-LNSITVRQSA-N
MW276.38 g/mol
LogP3.11
Rot. Bonds

About (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one

(4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (PubChem CID 101120539) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
PubChem CID101120539
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESCC1=CC(=O)[C@@H]2[C@@H](CC=C[C@@H]2C)C12OCC(C)(C)CO2
InChIInChI=1S/C17H24O3/c1-11-6-5-7-13-15(11)14(18)8-12(2)17(13)19-9-16(3,4)10-20-17/h5-6,8,11,13,15H,7,9-10H2,1-4H3/t11-,13+,15-/m0/s1
InChIKeyIZJGLBQJHOKGQN-LNSITVRQSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The IUPAC name of (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (CID 101120539) is (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is CC1=CC(=O)[C@@H]2[C@@H](CC=C[C@@H]2C)C12OCC(C)(C)CO2.
What is the InChIKey of (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The InChIKey is IZJGLBQJHOKGQN-LNSITVRQSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-6-5-7-13-15(11)14(18)8-12(2)17(13)19-9-16(3,4)10-20-17/h5-6,8,11,13,15H,7,9-10H2,1-4H3/t11-,13+,15-/m0/s1.
What are the key properties of (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
(4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one has a molecular weight of 276.38 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 101120539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).