methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate

C11H14O6 — CID 132938975

IUPACmethyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C=CC(=O)[C@H]2O
InChIInChI=1S/C11H14O6/c1-10(2)16-7-5-4-6(12)8(13)11(7,17-10)9(14)15-3/h4-5,7-8,13H,1-3H3/t7-,8-,11-/m1/s1
InChIKeyCNLKWRXSPKXENS-SOCHQFKDSA-N
MW242.23 g/mol
LogP-0.45
Rot. Bonds1

About methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate

methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate (PubChem CID 132938975) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate
PubChem CID132938975
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C=CC(=O)[C@H]2O
InChIInChI=1S/C11H14O6/c1-10(2)16-7-5-4-6(12)8(13)11(7,17-10)9(14)15-3/h4-5,7-8,13H,1-3H3/t7-,8-,11-/m1/s1
InChIKeyCNLKWRXSPKXENS-SOCHQFKDSA-N
XLogP-0.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate (CID 132938975) is methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate is COC(=O)[C@@]12OC(C)(C)O[C@@H]1C=CC(=O)[C@H]2O.
What is the InChIKey of methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate?
The InChIKey is CNLKWRXSPKXENS-SOCHQFKDSA-N. The full InChI is InChI=1S/C11H14O6/c1-10(2)16-7-5-4-6(12)8(13)11(7,17-10)9(14)15-3/h4-5,7-8,13H,1-3H3/t7-,8-,11-/m1/s1.
What are the key properties of methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate?
methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate has a molecular weight of 242.23 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 132938975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).