(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one

C13H20O3 — CID 162412945

IUPAC(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
SMILESCC1(C)COC2(CC[C@@H]3C(=O)CC[C@@H]32)OC1
InChIInChI=1S/C13H20O3/c1-12(2)7-15-13(16-8-12)6-5-9-10(13)3-4-11(9)14/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyIYFOXMZIXLLZJZ-UWVGGRQHSA-N
MW224.30 g/mol
LogP2.14
Rot. Bonds

About (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one

(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one (PubChem CID 162412945) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one.

Molecular Properties

Compound Name(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
PubChem CID162412945
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
SMILESCC1(C)COC2(CC[C@@H]3C(=O)CC[C@@H]32)OC1
InChIInChI=1S/C13H20O3/c1-12(2)7-15-13(16-8-12)6-5-9-10(13)3-4-11(9)14/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyIYFOXMZIXLLZJZ-UWVGGRQHSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The IUPAC name of (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one (CID 162412945) is (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one.
What is the SMILES notation for (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The canonical SMILES for (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one is CC1(C)COC2(CC[C@@H]3C(=O)CC[C@@H]32)OC1.
What is the InChIKey of (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The InChIKey is IYFOXMZIXLLZJZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)7-15-13(16-8-12)6-5-9-10(13)3-4-11(9)14/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one has a molecular weight of 224.30 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one is sourced from PubChem (CID 162412945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).