methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate

C11H14O3 — CID 14197461

IUPACmethyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate
SMILESCOC(=O)[C@]12C=CO[C@H]1CC=C(C)C2
InChIInChI=1S/C11H14O3/c1-8-3-4-9-11(7-8,5-6-14-9)10(12)13-2/h3,5-6,9H,4,7H2,1-2H3/t9-,11-/m0/s1
InChIKeyWHMVGXQZBJCYNT-ONGXEEELSA-N
MW194.23 g/mol
LogP1.80
Rot. Bonds1

About methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate

methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate (PubChem CID 14197461) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate
PubChem CID14197461
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate
SMILESCOC(=O)[C@]12C=CO[C@H]1CC=C(C)C2
InChIInChI=1S/C11H14O3/c1-8-3-4-9-11(7-8,5-6-14-9)10(12)13-2/h3,5-6,9H,4,7H2,1-2H3/t9-,11-/m0/s1
InChIKeyWHMVGXQZBJCYNT-ONGXEEELSA-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 (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate?
The IUPAC name of methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate (CID 14197461) is methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate is COC(=O)[C@]12C=CO[C@H]1CC=C(C)C2.
What is the InChIKey of methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate?
The InChIKey is WHMVGXQZBJCYNT-ONGXEEELSA-N. The full InChI is InChI=1S/C11H14O3/c1-8-3-4-9-11(7-8,5-6-14-9)10(12)13-2/h3,5-6,9H,4,7H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate?
methyl (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-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 (3aR,7aS)-5-methyl-7,7a-dihydro-4H-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 14197461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).