1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one

C15H22O2 — CID 11149023

IUPAC1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one
SMILESC=C1[C@H](C(=O)CC(C)C)O[C@H]2C=C(C)CC[C@@H]12
InChIInChI=1S/C15H22O2/c1-9(2)7-13(16)15-11(4)12-6-5-10(3)8-14(12)17-15/h8-9,12,14-15H,4-7H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyIHICBXCECHBHGF-AEGPPILISA-N
MW234.34 g/mol
LogP3.28
Rot. Bonds3

About 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one

1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one (PubChem CID 11149023) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one
PubChem CID11149023
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one
SMILESC=C1[C@H](C(=O)CC(C)C)O[C@H]2C=C(C)CC[C@@H]12
InChIInChI=1S/C15H22O2/c1-9(2)7-13(16)15-11(4)12-6-5-10(3)8-14(12)17-15/h8-9,12,14-15H,4-7H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyIHICBXCECHBHGF-AEGPPILISA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.28
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 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one (CID 11149023) is 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one is C=C1[C@H](C(=O)CC(C)C)O[C@H]2C=C(C)CC[C@@H]12.
What is the InChIKey of 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one?
The InChIKey is IHICBXCECHBHGF-AEGPPILISA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)7-13(16)15-11(4)12-6-5-10(3)8-14(12)17-15/h8-9,12,14-15H,4-7H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one?
1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 11149023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).