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

C11H14O3 — CID 13459709

IUPACmethyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)O[C@H]2C=CCC[C@@H]12
InChIInChI=1S/C11H14O3/c1-7-10(11(12)13-2)8-5-3-4-6-9(8)14-7/h4,6,8-9H,3,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyAHZQUYVGEPYESN-BDAKNGLRSA-N
MW194.23 g/mol
LogP1.80
Rot. Bonds1

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

methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 13459709) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID13459709
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)O[C@H]2C=CCC[C@@H]12
InChIInChI=1S/C11H14O3/c1-7-10(11(12)13-2)8-5-3-4-6-9(8)14-7/h4,6,8-9H,3,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyAHZQUYVGEPYESN-BDAKNGLRSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 13459709) is methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is COC(=O)C1=C(C)O[C@H]2C=CCC[C@@H]12.
What is the InChIKey of methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is AHZQUYVGEPYESN-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-10(11(12)13-2)8-5-3-4-6-9(8)14-7/h4,6,8-9H,3,5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 13459709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).