methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C10H12O4 — CID 11424130

IUPACmethyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H]2COC(=O)[C@@H]21
InChIInChI=1S/C10H12O4/c1-13-9(11)7-4-2-3-6-5-14-10(12)8(6)7/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyPGOYOOYEECKRDF-PRJMDXOYSA-N
MW196.20 g/mol
LogP0.52
Rot. Bonds1

About methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 11424130) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID11424130
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H]2COC(=O)[C@@H]21
InChIInChI=1S/C10H12O4/c1-13-9(11)7-4-2-3-6-5-14-10(12)8(6)7/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyPGOYOOYEECKRDF-PRJMDXOYSA-N
XLogP0.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 11424130) is methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@@H]1CC=C[C@@H]2COC(=O)[C@@H]21.
What is the InChIKey of methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is PGOYOOYEECKRDF-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-9(11)7-4-2-3-6-5-14-10(12)8(6)7/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 11424130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).