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

C11H14O4 — CID 134992227

IUPACmethyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C=CC[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C11H14O4/c1-6-9-7(10(12)14-2)4-3-5-8(9)11(13)15-6/h3-4,6-9H,5H2,1-2H3/t6-,7?,8-,9+/m0/s1
InChIKeyMLGIEMDZFPAWIZ-BRDYZLGLSA-N
MW210.23 g/mol
LogP0.91
Rot. Bonds1

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

methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 134992227) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID134992227
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C=CC[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C11H14O4/c1-6-9-7(10(12)14-2)4-3-5-8(9)11(13)15-6/h3-4,6-9H,5H2,1-2H3/t6-,7?,8-,9+/m0/s1
InChIKeyMLGIEMDZFPAWIZ-BRDYZLGLSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.91
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 (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (CID 134992227) is methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is COC(=O)C1C=CC[C@@H]2C(=O)O[C@@H](C)[C@H]12.
What is the InChIKey of methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is MLGIEMDZFPAWIZ-BRDYZLGLSA-N. The full InChI is InChI=1S/C11H14O4/c1-6-9-7(10(12)14-2)4-3-5-8(9)11(13)15-6/h3-4,6-9H,5H2,1-2H3/t6-,7?,8-,9+/m0/s1.
What are the key properties of methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7aS)-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134992227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).