methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

C9H12O5 — CID 58416671

IUPACmethyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1CCC2OC(=O)OC2C1
InChIInChI=1S/C9H12O5/c1-12-8(10)5-2-3-6-7(4-5)14-9(11)13-6/h5-7H,2-4H2,1H3
InChIKeyJMORXVOFSJGZDV-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.86
Rot. Bonds1

About methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 58416671) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
PubChem CID58416671
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1CCC2OC(=O)OC2C1
InChIInChI=1S/C9H12O5/c1-12-8(10)5-2-3-6-7(4-5)14-9(11)13-6/h5-7H,2-4H2,1H3
InChIKeyJMORXVOFSJGZDV-UHFFFAOYSA-N
XLogP0.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (CID 58416671) is methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1CCC2OC(=O)OC2C1.
What is the InChIKey of methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is JMORXVOFSJGZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-12-8(10)5-2-3-6-7(4-5)14-9(11)13-6/h5-7H,2-4H2,1H3.
What are the key properties of methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 200.19 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 58416671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).