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

C13H18O3 — CID 67696413

IUPAC(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCC1(C)COC2(CC3=CC(=O)C[C@H]3C2)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/t10-/m0/s1
InChIKeyURMFISUYKZWIRZ-JTQLQIEISA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds

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

(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one (PubChem CID 67696413) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one.

Molecular Properties

Compound Name(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
PubChem CID67696413
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCC1(C)COC2(CC3=CC(=O)C[C@H]3C2)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/t10-/m0/s1
InChIKeyURMFISUYKZWIRZ-JTQLQIEISA-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

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Frequently Asked Questions

What is the IUPAC name of (6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The IUPAC name of (6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one (CID 67696413) is (6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one.
What is the SMILES notation for (6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The canonical SMILES for (6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one is CC1(C)COC2(CC3=CC(=O)C[C@H]3C2)OC1.
What is the InChIKey of (6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The InChIKey is URMFISUYKZWIRZ-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
(6'aS)-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 (6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one is sourced from PubChem (CID 67696413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).