methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate

C10H12O4 — CID 134964078

IUPACmethyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)C=C1CCO2
InChIInChI=1S/C10H12O4/c1-13-9(12)10-4-2-8(11)6-7(10)3-5-14-10/h6H,2-5H2,1H3/t10-/m1/s1
InChIKeyAMYKCLATFJPRSR-SNVBAGLBSA-N
MW196.20 g/mol
LogP0.61
Rot. Bonds1

About methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate

methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate (PubChem CID 134964078) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate.

Molecular Properties

Compound Namemethyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate
PubChem CID134964078
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)C=C1CCO2
InChIInChI=1S/C10H12O4/c1-13-9(12)10-4-2-8(11)6-7(10)3-5-14-10/h6H,2-5H2,1H3/t10-/m1/s1
InChIKeyAMYKCLATFJPRSR-SNVBAGLBSA-N
XLogP0.61
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 ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
CID 102452527
(5S)-7,8,10-trimethyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 125477059

Frequently Asked Questions

What is the IUPAC name of methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate?
The IUPAC name of methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate (CID 134964078) is methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate.
What is the SMILES notation for methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate?
The canonical SMILES for methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate is COC(=O)[C@@]12CCC(=O)C=C1CCO2.
What is the InChIKey of methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate?
The InChIKey is AMYKCLATFJPRSR-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-9(12)10-4-2-8(11)6-7(10)3-5-14-10/h6H,2-5H2,1H3/t10-/m1/s1.
What are the key properties of methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate?
methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7aR)-5-oxo-2,3,6,7-tetrahydro-1-benzofuran-7a-carboxylate is sourced from PubChem (CID 134964078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).