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

C17H24O4 — CID 11162151

IUPAC(4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESCO[C@H]1C=CC[C@@H]2[C@H]1C(=O)C(C)=CC21OCC(C)(C)CO1
InChIInChI=1S/C17H24O4/c1-11-8-17(20-9-16(2,3)10-21-17)12-6-5-7-13(19-4)14(12)15(11)18/h5,7-8,12-14H,6,9-10H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyFTZRGDRBLGIGII-HZSPNIEDSA-N
MW292.38 g/mol
LogP2.49
Rot. Bonds1

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

(4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (PubChem CID 11162151) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
PubChem CID11162151
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESCO[C@H]1C=CC[C@@H]2[C@H]1C(=O)C(C)=CC21OCC(C)(C)CO1
InChIInChI=1S/C17H24O4/c1-11-8-17(20-9-16(2,3)10-21-17)12-6-5-7-13(19-4)14(12)15(11)18/h5,7-8,12-14H,6,9-10H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyFTZRGDRBLGIGII-HZSPNIEDSA-N
XLogP2.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The IUPAC name of (4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (CID 11162151) is (4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is CO[C@H]1C=CC[C@@H]2[C@H]1C(=O)C(C)=CC21OCC(C)(C)CO1.
What is the InChIKey of (4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The InChIKey is FTZRGDRBLGIGII-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-8-17(20-9-16(2,3)10-21-17)12-6-5-7-13(19-4)14(12)15(11)18/h5,7-8,12-14H,6,9-10H2,1-4H3/t12-,13+,14-/m1/s1.
What are the key properties of (4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
(4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one has a molecular weight of 292.38 g/mol, XLogP of 2.49, 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',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 11162151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).