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

C11H16O — CID 10080720

IUPAC(2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran
SMILESC=C[C@@H]1C[C@]2(C)CCCC=C2O1
InChIInChI=1S/C11H16O/c1-3-9-8-11(2)7-5-4-6-10(11)12-9/h3,6,9H,1,4-5,7-8H2,2H3/t9-,11+/m1/s1
InChIKeyXWYWYCCLSWBLLG-KOLCDFICSA-N
MW164.25 g/mol
LogP3.04
Rot. Bonds1

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

(2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran (PubChem CID 10080720) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran
PubChem CID10080720
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran
SMILESC=C[C@@H]1C[C@]2(C)CCCC=C2O1
InChIInChI=1S/C11H16O/c1-3-9-8-11(2)7-5-4-6-10(11)12-9/h3,6,9H,1,4-5,7-8H2,2H3/t9-,11+/m1/s1
InChIKeyXWYWYCCLSWBLLG-KOLCDFICSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran?
The IUPAC name of (2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran (CID 10080720) is (2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for (2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran?
The canonical SMILES for (2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran is C=C[C@@H]1C[C@]2(C)CCCC=C2O1.
What is the InChIKey of (2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran?
The InChIKey is XWYWYCCLSWBLLG-KOLCDFICSA-N. The full InChI is InChI=1S/C11H16O/c1-3-9-8-11(2)7-5-4-6-10(11)12-9/h3,6,9H,1,4-5,7-8H2,2H3/t9-,11+/m1/s1.
What are the key properties of (2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran?
(2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran has a molecular weight of 164.25 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS)-2-ethenyl-3a-methyl-3,4,5,6-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 10080720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).