(3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one

C18H26O3 — CID 102579492

IUPAC(3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one
SMILESCC1=CC2(COC(C)(C)OC2)[C@H]2C(C)=C[C@H](C)[C@@]2(C)C1=O
InChIInChI=1S/C18H26O3/c1-11-7-13(3)17(6)14(11)18(8-12(2)15(17)19)9-20-16(4,5)21-10-18/h7-8,13-14H,9-10H2,1-6H3/t13-,14-,17+/m0/s1
InChIKeyMXIPDQWXPLKINQ-GRDNDAEWSA-N
MW290.40 g/mol
LogP3.50
Rot. Bonds

About (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one

(3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one (PubChem CID 102579492) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one.

Molecular Properties

Compound Name(3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one
PubChem CID102579492
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one
SMILESCC1=CC2(COC(C)(C)OC2)[C@H]2C(C)=C[C@H](C)[C@@]2(C)C1=O
InChIInChI=1S/C18H26O3/c1-11-7-13(3)17(6)14(11)18(8-12(2)15(17)19)9-20-16(4,5)21-10-18/h7-8,13-14H,9-10H2,1-6H3/t13-,14-,17+/m0/s1
InChIKeyMXIPDQWXPLKINQ-GRDNDAEWSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.50
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 (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one?
The IUPAC name of (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one (CID 102579492) is (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one.
What is the SMILES notation for (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one?
The canonical SMILES for (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one is CC1=CC2(COC(C)(C)OC2)[C@H]2C(C)=C[C@H](C)[C@@]2(C)C1=O.
What is the InChIKey of (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one?
The InChIKey is MXIPDQWXPLKINQ-GRDNDAEWSA-N. The full InChI is InChI=1S/C18H26O3/c1-11-7-13(3)17(6)14(11)18(8-12(2)15(17)19)9-20-16(4,5)21-10-18/h7-8,13-14H,9-10H2,1-6H3/t13-,14-,17+/m0/s1.
What are the key properties of (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one?
(3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one has a molecular weight of 290.40 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one is sourced from PubChem (CID 102579492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).