(3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran

C11H18O — CID 102394794

IUPAC(3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
SMILESCC[C@@H]1C=CC[C@@]2(C)OCC[C@H]12
InChIInChI=1S/C11H18O/c1-3-9-5-4-7-11(2)10(9)6-8-12-11/h4-5,9-10H,3,6-8H2,1-2H3/t9-,10-,11-/m1/s1
InChIKeyKKVKJJLPCYFKKR-GMTAPVOTSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds1

About (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran

(3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran (PubChem CID 102394794) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
PubChem CID102394794
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
SMILESCC[C@@H]1C=CC[C@@]2(C)OCC[C@H]12
InChIInChI=1S/C11H18O/c1-3-9-5-4-7-11(2)10(9)6-8-12-11/h4-5,9-10H,3,6-8H2,1-2H3/t9-,10-,11-/m1/s1
InChIKeyKKVKJJLPCYFKKR-GMTAPVOTSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.77
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 (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The IUPAC name of (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran (CID 102394794) is (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The canonical SMILES for (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran is CC[C@@H]1C=CC[C@@]2(C)OCC[C@H]12.
What is the InChIKey of (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The InChIKey is KKVKJJLPCYFKKR-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H18O/c1-3-9-5-4-7-11(2)10(9)6-8-12-11/h4-5,9-10H,3,6-8H2,1-2H3/t9-,10-,11-/m1/s1.
What are the key properties of (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
(3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran has a molecular weight of 166.26 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 102394794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).