methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate

C11H14O6 — CID 24787304

IUPACmethyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H]2OC(=O)[C@@H](C)O[C@H]2C1
InChIInChI=1S/C11H14O6/c1-5-10(13)17-9-7(12)3-6(11(14)15-2)4-8(9)16-5/h3,5,7-9,12H,4H2,1-2H3/t5-,7-,8+,9+/m1/s1
InChIKeyYRHWCZIEBATYGC-ZLNHGNLKSA-N
MW242.23 g/mol
LogP-0.45
Rot. Bonds1

About methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate

methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate (PubChem CID 24787304) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
PubChem CID24787304
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H]2OC(=O)[C@@H](C)O[C@H]2C1
InChIInChI=1S/C11H14O6/c1-5-10(13)17-9-7(12)3-6(11(14)15-2)4-8(9)16-5/h3,5,7-9,12H,4H2,1-2H3/t5-,7-,8+,9+/m1/s1
InChIKeyYRHWCZIEBATYGC-ZLNHGNLKSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate (CID 24787304) is methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate is COC(=O)C1=C[C@@H](O)[C@@H]2OC(=O)[C@@H](C)O[C@H]2C1.
What is the InChIKey of methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is YRHWCZIEBATYGC-ZLNHGNLKSA-N. The full InChI is InChI=1S/C11H14O6/c1-5-10(13)17-9-7(12)3-6(11(14)15-2)4-8(9)16-5/h3,5,7-9,12H,4H2,1-2H3/t5-,7-,8+,9+/m1/s1.
What are the key properties of methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
methyl (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-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 (2R,4aS,5R,8aS)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 24787304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).