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

C15H20O2 — CID 11572187

IUPAC(6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C[C@@]1(C)CCC2=C(C)C(=O)O[C@H]2[C@@H]1C(=C)C
InChIInChI=1S/C15H20O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,12-13H,1-2,7-8H2,3-5H3/t12-,13+,15-/m0/s1
InChIKeyGXRBKDQCWNWEHB-GUTXKFCHSA-N
MW232.32 g/mol
LogP3.41
Rot. Bonds2

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

(6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 11572187) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID11572187
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C[C@@]1(C)CCC2=C(C)C(=O)O[C@H]2[C@@H]1C(=C)C
InChIInChI=1S/C15H20O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,12-13H,1-2,7-8H2,3-5H3/t12-,13+,15-/m0/s1
InChIKeyGXRBKDQCWNWEHB-GUTXKFCHSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.41
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 (6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one (CID 11572187) is (6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one is C=C[C@@]1(C)CCC2=C(C)C(=O)O[C@H]2[C@@H]1C(=C)C.
What is the InChIKey of (6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is GXRBKDQCWNWEHB-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H20O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,12-13H,1-2,7-8H2,3-5H3/t12-,13+,15-/m0/s1.
What are the key properties of (6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
(6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 11572187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).