3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione

C15H20O3 — CID 85340753

IUPAC3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione
SMILESC=C1COC(=O)C12CC1(C)C(C)CCCC1C2=O
InChIInChI=1S/C15H20O3/c1-9-5-4-6-11-12(16)15(8-14(9,11)3)10(2)7-18-13(15)17/h9,11H,2,4-8H2,1,3H3
InChIKeyYIAWPCYQNPIEQD-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds

About 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione

3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione (PubChem CID 85340753) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione
PubChem CID85340753
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione
SMILESC=C1COC(=O)C12CC1(C)C(C)CCCC1C2=O
InChIInChI=1S/C15H20O3/c1-9-5-4-6-11-12(16)15(8-14(9,11)3)10(2)7-18-13(15)17/h9,11H,2,4-8H2,1,3H3
InChIKeyYIAWPCYQNPIEQD-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione with MolForge

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Related Compounds

Fukinanolide
CID 325065
Spiro[furan-3(2H),2'-[2H]inden]-2-one, 1'-(acetyloxy)decahydro-3'a,4'-dimethyl-4-methylene-, (1'R,2'R,3'aR,4'S,7'aS)-
CID 78385431
(+)-Bakkenolide A
CID 442173
Bakkenolide S
CID 10705825
9-Acetoxyfukinanolide
CID 5320805
(2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10421462
Bakkenolide J
CID 10711788
(2S,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10868243
(2R,3aS,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10868244
(2R,3aR,6R,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 14216788
Bakkenolide I
CID 10805656
(2R,3aR,6S,7R,7aS)-6-hydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 14216789

Frequently Asked Questions

What is the IUPAC name of 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione?
The IUPAC name of 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione (CID 85340753) is 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione.
What is the SMILES notation for 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione?
The canonical SMILES for 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione is C=C1COC(=O)C12CC1(C)C(C)CCCC1C2=O.
What is the InChIKey of 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione?
The InChIKey is YIAWPCYQNPIEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-4-6-11-12(16)15(8-14(9,11)3)10(2)7-18-13(15)17/h9,11H,2,4-8H2,1,3H3.
What are the key properties of 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione?
3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4-dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione is sourced from PubChem (CID 85340753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).