ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate

C15H25NO5 — CID 70808967

IUPACethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H25NO5/c1-6-19-14(18)10-7-8(2)11(16-9(3)17)13-12(10)20-15(4,5)21-13/h8,10-13H,6-7H2,1-5H3,(H,16,17)/t8-,10+,11+,12+,13-/m0/s1
InChIKeyWQXNYFJIBGUJMK-ODSNKANHSA-N
MW299.37 g/mol
LogP1.23
Rot. Bonds3

About ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate

ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 70808967) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
PubChem CID70808967
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nameethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H25NO5/c1-6-19-14(18)10-7-8(2)11(16-9(3)17)13-12(10)20-15(4,5)21-13/h8,10-13H,6-7H2,1-5H3,(H,16,17)/t8-,10+,11+,12+,13-/m0/s1
InChIKeyWQXNYFJIBGUJMK-ODSNKANHSA-N
XLogP1.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-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 ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate (CID 70808967) is ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@@H]1C[C@H](C)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is WQXNYFJIBGUJMK-ODSNKANHSA-N. The full InChI is InChI=1S/C15H25NO5/c1-6-19-14(18)10-7-8(2)11(16-9(3)17)13-12(10)20-15(4,5)21-13/h8,10-13H,6-7H2,1-5H3,(H,16,17)/t8-,10+,11+,12+,13-/m0/s1.
What are the key properties of ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,6S,7R,7aS)-7-acetamido-2,2,6-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 70808967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).