methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate

C11H16O4 — CID 102598595

IUPACmethyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)O[C@@H]2CCC[C@@H](C)[C@H]12
InChIInChI=1S/C11H16O4/c1-6-4-3-5-7-8(6)9(10(12)14-2)11(13)15-7/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1
InChIKeyCCUSGWMWTXDXBD-LURQLKTLSA-N
MW212.24 g/mol
LogP1.14
Rot. Bonds1

About methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate

methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate (PubChem CID 102598595) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate
PubChem CID102598595
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)O[C@@H]2CCC[C@@H](C)[C@H]12
InChIInChI=1S/C11H16O4/c1-6-4-3-5-7-8(6)9(10(12)14-2)11(13)15-7/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1
InChIKeyCCUSGWMWTXDXBD-LURQLKTLSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate (CID 102598595) is methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate is COC(=O)[C@@H]1C(=O)O[C@@H]2CCC[C@@H](C)[C@H]12.
What is the InChIKey of methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate?
The InChIKey is CCUSGWMWTXDXBD-LURQLKTLSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-4-3-5-7-8(6)9(10(12)14-2)11(13)15-7/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1.
What are the key properties of methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate?
methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 102598595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).