[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate

C13H18O4 — CID 86574734

IUPAC[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate
SMILESCCC(=O)O[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C13H18O4/c1-4-11(14)16-13-7-8(2)5-6-10(13)9(3)12(15)17-13/h8H,4-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyNCFKPRIHKFTMGJ-AMIZOPFISA-N
MW238.28 g/mol
LogP2.33
Rot. Bonds2

About [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate

[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate (PubChem CID 86574734) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate.

Molecular Properties

Compound Name[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate
PubChem CID86574734
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate
SMILESCCC(=O)O[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C13H18O4/c1-4-11(14)16-13-7-8(2)5-6-10(13)9(3)12(15)17-13/h8H,4-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyNCFKPRIHKFTMGJ-AMIZOPFISA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate 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 [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate?
The IUPAC name of [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate (CID 86574734) is [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate.
What is the SMILES notation for [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate?
The canonical SMILES for [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate is CCC(=O)O[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2.
What is the InChIKey of [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate?
The InChIKey is NCFKPRIHKFTMGJ-AMIZOPFISA-N. The full InChI is InChI=1S/C13H18O4/c1-4-11(14)16-13-7-8(2)5-6-10(13)9(3)12(15)17-13/h8H,4-7H2,1-3H3/t8-,13-/m1/s1.
What are the key properties of [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate?
[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate has a molecular weight of 238.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl] propanoate is sourced from PubChem (CID 86574734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).