[(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate

C12H16O6 — CID 154793176

IUPAC[(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate
SMILESCC(=O)OCC1(O)C=CC(=O)[C@@H]2OC(C)(C)OC21
InChIInChI=1S/C12H16O6/c1-7(13)16-6-12(15)5-4-8(14)9-10(12)18-11(2,3)17-9/h4-5,9-10,15H,6H2,1-3H3/t9-,10?,12?/m0/s1
InChIKeyLMNZBDLPRFWWEE-BMQDGWLCSA-N
MW256.25 g/mol
LogP-0.06
Rot. Bonds2

About [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate

[(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate (PubChem CID 154793176) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate
PubChem CID154793176
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate
SMILESCC(=O)OCC1(O)C=CC(=O)[C@@H]2OC(C)(C)OC21
InChIInChI=1S/C12H16O6/c1-7(13)16-6-12(15)5-4-8(14)9-10(12)18-11(2,3)17-9/h4-5,9-10,15H,6H2,1-3H3/t9-,10?,12?/m0/s1
InChIKeyLMNZBDLPRFWWEE-BMQDGWLCSA-N
XLogP-0.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate 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

[(1R,5R)-5-hydroxy-4-methoxy-5-methyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
CID 162984693
(3aS,7R,7aS)-7,7a-Dihydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxol-4(3aH)-one
CID 11041393
Methyl 5-acetyloxy-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
CID 15615367
2-Methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate
CID 56984303
ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 70952284
ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 70952316
(2S,3aR)-3a-hydroxy-2-methoxy-3,6a-dihydro-2H-cyclopenta[b]furan-6-one
CID 89286345
ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 90136818
Ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90837162
[(3aS,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]methyloxidanium
CID 141809590
(3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one
CID 163611242
methyl (3aS,7aS)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 10514411

Frequently Asked Questions

What is the IUPAC name of [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate?
The IUPAC name of [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate (CID 154793176) is [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate.
What is the SMILES notation for [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate?
The canonical SMILES for [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate is CC(=O)OCC1(O)C=CC(=O)[C@@H]2OC(C)(C)OC21.
What is the InChIKey of [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate?
The InChIKey is LMNZBDLPRFWWEE-BMQDGWLCSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(13)16-6-12(15)5-4-8(14)9-10(12)18-11(2,3)17-9/h4-5,9-10,15H,6H2,1-3H3/t9-,10?,12?/m0/s1.
What are the key properties of [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate?
[(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate has a molecular weight of 256.25 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-4-hydroxy-2,2-dimethyl-7-oxo-3a,7a-dihydro-1,3-benzodioxol-4-yl]methyl acetate is sourced from PubChem (CID 154793176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).