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

C10H14O4 — CID 10878117

IUPACmethyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)[C@H]2CCCC[C@H]21
InChIInChI=1S/C10H14O4/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyZAURKQBOGTYGDH-GJMOJQLCSA-N
MW198.22 g/mol
LogP0.89
Rot. Bonds1

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

methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate (PubChem CID 10878117) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate
PubChem CID10878117
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)[C@H]2CCCC[C@H]21
InChIInChI=1S/C10H14O4/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyZAURKQBOGTYGDH-GJMOJQLCSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate?
The IUPAC name of methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate (CID 10878117) is methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate.
What is the SMILES notation for methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate?
The canonical SMILES for methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate is COC(=O)[C@@H]1OC(=O)[C@H]2CCCC[C@H]21.
What is the InChIKey of methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate?
The InChIKey is ZAURKQBOGTYGDH-GJMOJQLCSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate?
methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate is sourced from PubChem (CID 10878117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).