methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

C13H18O3 — CID 135039936

IUPACmethyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESC=C[C@@]12CCCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C13H18O3/c1-4-13-8-6-5-7-12(13,11(14)15-3)9-10(2)16-13/h4,9H,1,5-8H2,2-3H3/t12-,13-/m1/s1
InChIKeyKJQZSKPIWXEZAB-CHWSQXEVSA-N
MW222.28 g/mol
LogP2.58
Rot. Bonds2

About methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (PubChem CID 135039936) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
PubChem CID135039936
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESC=C[C@@]12CCCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C13H18O3/c1-4-13-8-6-5-7-12(13,11(14)15-3)9-10(2)16-13/h4,9H,1,5-8H2,2-3H3/t12-,13-/m1/s1
InChIKeyKJQZSKPIWXEZAB-CHWSQXEVSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.58
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)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (CID 135039936) is methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is C=C[C@@]12CCCC[C@]1(C(=O)OC)C=C(C)O2.
What is the InChIKey of methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The InChIKey is KJQZSKPIWXEZAB-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-13-8-6-5-7-12(13,11(14)15-3)9-10(2)16-13/h4,9H,1,5-8H2,2-3H3/t12-,13-/m1/s1.
What are the key properties of methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 135039936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).