2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one

C15H20O2 — CID 162863521

IUPAC2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one
SMILESC=C1C(=O)OC2C1CC=C(C)C21CCCC1C
InChIInChI=1S/C15H20O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h6,9,12-13H,3-5,7-8H2,1-2H3
InChIKeyNNZUGFBSPSJYDA-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one

2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one (PubChem CID 162863521) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one
PubChem CID162863521
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one
SMILESC=C1C(=O)OC2C1CC=C(C)C21CCCC1C
InChIInChI=1S/C15H20O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h6,9,12-13H,3-5,7-8H2,1-2H3
InChIKeyNNZUGFBSPSJYDA-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one?
The IUPAC name of 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one (CID 162863521) is 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one.
What is the SMILES notation for 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one?
The canonical SMILES for 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one is C=C1C(=O)OC2C1CC=C(C)C21CCCC1C.
What is the InChIKey of 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one?
The InChIKey is NNZUGFBSPSJYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h6,9,12-13H,3-5,7-8H2,1-2H3.
What are the key properties of 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one?
2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one is sourced from PubChem (CID 162863521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).