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

C13H18O3 — CID 11106948

IUPAC2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCC1(C)OCC2(CO1)CC1=CC(=O)CC1C2
InChIInChI=1S/C13H18O3/c1-12(2)15-7-13(8-16-12)5-9-3-11(14)4-10(9)6-13/h3,10H,4-8H2,1-2H3
InChIKeyFTONJGJYXFPPHT-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds

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

2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one (PubChem CID 11106948) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one.

Molecular Properties

Compound Name2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
PubChem CID11106948
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCC1(C)OCC2(CO1)CC1=CC(=O)CC1C2
InChIInChI=1S/C13H18O3/c1-12(2)15-7-13(8-16-12)5-9-3-11(14)4-10(9)6-13/h3,10H,4-8H2,1-2H3
InChIKeyFTONJGJYXFPPHT-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 2,2-dimethylspiro[1,3-dioxane-5,5'-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

diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 67696413
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde
CID 11042737
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
4-Methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 135016162
3'-Butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 135020344
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one
CID 154720141
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The IUPAC name of 2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one (CID 11106948) is 2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one.
What is the SMILES notation for 2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The canonical SMILES for 2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one is CC1(C)OCC2(CO1)CC1=CC(=O)CC1C2.
What is the InChIKey of 2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The InChIKey is FTONJGJYXFPPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2)15-7-13(8-16-12)5-9-3-11(14)4-10(9)6-13/h3,10H,4-8H2,1-2H3.
What are the key properties of 2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
2,2-dimethylspiro[1,3-dioxane-5,5'-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 2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one is sourced from PubChem (CID 11106948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).