(2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione

C15H20O3 — CID 10944785

IUPAC(2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione
SMILESC=C1COC(=O)[C@@]12C[C@H]1CCC(=O)[C@H](C)[C@@]1(C)C2
InChIInChI=1S/C15H20O3/c1-9-7-18-13(17)15(9)6-11-4-5-12(16)10(2)14(11,3)8-15/h10-11H,1,4-8H2,2-3H3/t10-,11+,14+,15+/m0/s1
InChIKeyUKZOBPLYBMYMDS-RBDSIQFVSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds

About (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione

(2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione (PubChem CID 10944785) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione.

Molecular Properties

Compound Name(2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione
PubChem CID10944785
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione
SMILESC=C1COC(=O)[C@@]12C[C@H]1CCC(=O)[C@H](C)[C@@]1(C)C2
InChIInChI=1S/C15H20O3/c1-9-7-18-13(17)15(9)6-11-4-5-12(16)10(2)14(11,3)8-15/h10-11H,1,4-8H2,2-3H3/t10-,11+,14+,15+/m0/s1
InChIKeyUKZOBPLYBMYMDS-RBDSIQFVSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-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,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10243133
(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
(1S,2S,6S,9R,11S,13S)-9,13-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.02,6.011,13]tridecane-4,10-dione
CID 21591170

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione?
The IUPAC name of (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione (CID 10944785) is (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione.
What is the SMILES notation for (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione?
The canonical SMILES for (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione is C=C1COC(=O)[C@@]12C[C@H]1CCC(=O)[C@H](C)[C@@]1(C)C2.
What is the InChIKey of (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione?
The InChIKey is UKZOBPLYBMYMDS-RBDSIQFVSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-7-18-13(17)15(9)6-11-4-5-12(16)10(2)14(11,3)8-15/h10-11H,1,4-8H2,2-3H3/t10-,11+,14+,15+/m0/s1.
What are the key properties of (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione?
(2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-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 (2R,3aS,4R,7aR)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione is sourced from PubChem (CID 10944785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).