methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate

C13H18O5 — CID 11021427

IUPACmethyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@@H]2CC(C(=O)OC)=CC(=O)[C@@H]2O1
InChIInChI=1S/C13H18O5/c1-4-13(5-2)17-10-7-8(12(15)16-3)6-9(14)11(10)18-13/h6,10-11H,4-5,7H2,1-3H3/t10-,11+/m1/s1
InChIKeySHUJAAHDFMRHQF-MNOVXSKESA-N
MW254.28 g/mol
LogP1.36
Rot. Bonds3

About methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate

methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 11021427) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID11021427
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@@H]2CC(C(=O)OC)=CC(=O)[C@@H]2O1
InChIInChI=1S/C13H18O5/c1-4-13(5-2)17-10-7-8(12(15)16-3)6-9(14)11(10)18-13/h6,10-11H,4-5,7H2,1-3H3/t10-,11+/m1/s1
InChIKeySHUJAAHDFMRHQF-MNOVXSKESA-N
XLogP1.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate 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 methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (CID 11021427) is methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is CCC1(CC)O[C@@H]2CC(C(=O)OC)=CC(=O)[C@@H]2O1.
What is the InChIKey of methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is SHUJAAHDFMRHQF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18O5/c1-4-13(5-2)17-10-7-8(12(15)16-3)6-9(14)11(10)18-13/h6,10-11H,4-5,7H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11021427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).