3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one

C13H22O4 — CID 58241279

IUPAC3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one
SMILESCC(=O)C(C)C1CC(O)CC2OC(C)(C)OC21
InChIInChI=1S/C13H22O4/c1-7(8(2)14)10-5-9(15)6-11-12(10)17-13(3,4)16-11/h7,9-12,15H,5-6H2,1-4H3
InChIKeyFWGOOYIWHZMXHZ-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.50
Rot. Bonds2

About 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one

3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one (PubChem CID 58241279) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one
PubChem CID58241279
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one
SMILESCC(=O)C(C)C1CC(O)CC2OC(C)(C)OC21
InChIInChI=1S/C13H22O4/c1-7(8(2)14)10-5-9(15)6-11-12(10)17-13(3,4)16-11/h7,9-12,15H,5-6H2,1-4H3
InChIKeyFWGOOYIWHZMXHZ-UHFFFAOYSA-N
XLogP1.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one?
The IUPAC name of 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one (CID 58241279) is 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one.
What is the SMILES notation for 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one?
The canonical SMILES for 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one is CC(=O)C(C)C1CC(O)CC2OC(C)(C)OC21.
What is the InChIKey of 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one?
The InChIKey is FWGOOYIWHZMXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-7(8(2)14)10-5-9(15)6-11-12(10)17-13(3,4)16-11/h7,9-12,15H,5-6H2,1-4H3.
What are the key properties of 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one?
3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one has a molecular weight of 242.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)butan-2-one is sourced from PubChem (CID 58241279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).