5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one

C13H18O3 — CID 11401794

IUPAC5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCC1(C)COC2(CC3=CC(=O)CC3C2)OC1
InChIInChI=1S/C13H18O3/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h3,10H,4-8H2,1-2H3
InChIKeyURMFISUYKZWIRZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds

About 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one

5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one (PubChem CID 11401794) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one.

Molecular Properties

Compound Name5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
PubChem CID11401794
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCC1(C)COC2(CC3=CC(=O)CC3C2)OC1
InChIInChI=1S/C13H18O3/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h3,10H,4-8H2,1-2H3
InChIKeyURMFISUYKZWIRZ-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 67696413
(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde
CID 11042737
2,2-Dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11106948
2,2,3'-Trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11459011
(3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
CID 21674601
(3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one
CID 25265926
(1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276648
(1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276808
(6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one
CID 101021721
(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
CID 101973409
(6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one
CID 177447334

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The IUPAC name of 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one (CID 11401794) is 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one.
What is the SMILES notation for 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The canonical SMILES for 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one is CC1(C)COC2(CC3=CC(=O)CC3C2)OC1.
What is the InChIKey of 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The InChIKey is URMFISUYKZWIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h3,10H,4-8H2,1-2H3.
What are the key properties of 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one has a molecular weight of 222.28 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one is sourced from PubChem (CID 11401794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).