(3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one

C12H18O2 — CID 10976370

IUPAC(3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC=C[C@@]1(C)CCC[C@]2(C)OC(=O)C[C@@H]12
InChIInChI=1S/C12H18O2/c1-4-11(2)6-5-7-12(3)9(11)8-10(13)14-12/h4,9H,1,5-8H2,2-3H3/t9-,11-,12-/m0/s1
InChIKeyVWOPTUCATATVGQ-DLOVCJGASA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds1

About (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one

(3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 10976370) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
PubChem CID10976370
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC=C[C@@]1(C)CCC[C@]2(C)OC(=O)C[C@@H]12
InChIInChI=1S/C12H18O2/c1-4-11(2)6-5-7-12(3)9(11)8-10(13)14-12/h4,9H,1,5-8H2,2-3H3/t9-,11-,12-/m0/s1
InChIKeyVWOPTUCATATVGQ-DLOVCJGASA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one (CID 10976370) is (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one is C=C[C@@]1(C)CCC[C@]2(C)OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is VWOPTUCATATVGQ-DLOVCJGASA-N. The full InChI is InChI=1S/C12H18O2/c1-4-11(2)6-5-7-12(3)9(11)8-10(13)14-12/h4,9H,1,5-8H2,2-3H3/t9-,11-,12-/m0/s1.
What are the key properties of (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
(3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 10976370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).