1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one

C12H20O4 — CID 15515439

IUPAC1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
SMILESCC(=O)C[C@@]12OC(C)(C)O[C@@H]1CCC[C@@H]2O
InChIInChI=1S/C12H20O4/c1-8(13)7-12-9(14)5-4-6-10(12)15-11(2,3)16-12/h9-10,14H,4-7H2,1-3H3/t9-,10+,12-/m0/s1
InChIKeyOOECXSCPKAPVIE-UMNHJUIQSA-N
MW228.29 g/mol
LogP1.40
Rot. Bonds2

About 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one

1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one (PubChem CID 15515439) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
PubChem CID15515439
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
SMILESCC(=O)C[C@@]12OC(C)(C)O[C@@H]1CCC[C@@H]2O
InChIInChI=1S/C12H20O4/c1-8(13)7-12-9(14)5-4-6-10(12)15-11(2,3)16-12/h9-10,14H,4-7H2,1-3H3/t9-,10+,12-/m0/s1
InChIKeyOOECXSCPKAPVIE-UMNHJUIQSA-N
XLogP1.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
The IUPAC name of 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one (CID 15515439) is 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one.
What is the SMILES notation for 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
The canonical SMILES for 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one is CC(=O)C[C@@]12OC(C)(C)O[C@@H]1CCC[C@@H]2O.
What is the InChIKey of 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
The InChIKey is OOECXSCPKAPVIE-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(13)7-12-9(14)5-4-6-10(12)15-11(2,3)16-12/h9-10,14H,4-7H2,1-3H3/t9-,10+,12-/m0/s1.
What are the key properties of 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one is sourced from PubChem (CID 15515439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).