(2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one

C15H20O2 — CID 162963185

IUPAC(2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one
SMILESC=C1C(=O)O[C@@H]2CC(=C)[C@@]3(CCC[C@@H]3C)C[C@H]12
InChIInChI=1S/C15H20O2/c1-9-5-4-6-15(9)8-12-11(3)14(16)17-13(12)7-10(15)2/h9,12-13H,2-8H2,1H3/t9-,12+,13+,15-/m0/s1
InChIKeyYWGQGEZTRMMMBF-FWHFQCOYSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one

(2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one (PubChem CID 162963185) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name(2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one
PubChem CID162963185
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one
SMILESC=C1C(=O)O[C@@H]2CC(=C)[C@@]3(CCC[C@@H]3C)C[C@H]12
InChIInChI=1S/C15H20O2/c1-9-5-4-6-15(9)8-12-11(3)14(16)17-13(12)7-10(15)2/h9,12-13H,2-8H2,1H3/t9-,12+,13+,15-/m0/s1
InChIKeyYWGQGEZTRMMMBF-FWHFQCOYSA-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'}

Analyze (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one with MolForge

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Related Compounds

(+)-Isoalantolactone
CID 73285
Isohelenin
CID 605266
Carabron
CID 164879
Fukinanolide
CID 325065
(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one
CID 53319263
Isoalloalantolactone
CID 182421
Critonilide
CID 325063
beta-Cyclocostunolide
CID 442192
(+)-Bakkenolide A
CID 442173
Carabrone [M+H]+
CID 321484
Dehydrosaussurea lactone
CID 556920
Carabranolide
CID 53325864

Frequently Asked Questions

What is the IUPAC name of (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one?
The IUPAC name of (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one (CID 162963185) is (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one.
What is the SMILES notation for (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one?
The canonical SMILES for (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one is C=C1C(=O)O[C@@H]2CC(=C)[C@@]3(CCC[C@@H]3C)C[C@H]12.
What is the InChIKey of (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one?
The InChIKey is YWGQGEZTRMMMBF-FWHFQCOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-4-6-15(9)8-12-11(3)14(16)17-13(12)7-10(15)2/h9,12-13H,2-8H2,1H3/t9-,12+,13+,15-/m0/s1.
What are the key properties of (2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one?
(2'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-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'S,3aR,5S,7aR)-2'-methyl-3,6-dimethylidenespiro[3a,4,7,7a-tetrahydro-1-benzofuran-5,1'-cyclopentane]-2-one is sourced from PubChem (CID 162963185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).