2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione

C15H18O5 — CID 162932785

IUPAC2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione
SMILESCC1CCC2(C)C3C(=O)OCC12CC31C(=O)OC2OC21
InChIInChI=1S/C15H18O5/c1-7-3-4-13(2)8-10(16)18-6-14(7,13)5-15(8)9-11(19-9)20-12(15)17/h7-9,11H,3-6H2,1-2H3
InChIKeyFQVVCFPBZGQJRN-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.25
Rot. Bonds

About 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione

2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione (PubChem CID 162932785) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione.

Molecular Properties

Compound Name2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione
PubChem CID162932785
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione
SMILESCC1CCC2(C)C3C(=O)OCC12CC31C(=O)OC2OC21
InChIInChI=1S/C15H18O5/c1-7-3-4-13(2)8-10(16)18-6-14(7,13)5-15(8)9-11(19-9)20-12(15)17/h7-9,11H,3-6H2,1-2H3
InChIKeyFQVVCFPBZGQJRN-UHFFFAOYSA-N
XLogP1.25
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione with MolForge

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Related Compounds

(1R,1'R,3aS,4S,5S,5'S,6aS)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 21725595
(1R,1'R,2'R,4R,5S,5'S,6'S)-2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione
CID 15381655
(1R,1'S,3aS,4S,5S,5'R,6aS)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 15767948
(1R,1'R,3aS,4S,5R,5'S,6aS)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 162977517
[(1R,1'R,3'S,4S,5S,5'S,6'S,7'S,8'S,9'S)-5',6',7',8'-tetramethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,4'-2-oxatricyclo[4.2.1.03,7]nonane]-9'-yl] acetate
CID 162991449
[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate
CID 135010833
(1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 135038637
1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 73824970
4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 148906911
(5',6',7',8'-Tetramethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,4'-2-oxatricyclo[4.2.1.03,7]nonane]-9'-yl) acetate
CID 162991448

Frequently Asked Questions

What is the IUPAC name of 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione?
The IUPAC name of 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione (CID 162932785) is 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione.
What is the SMILES notation for 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione?
The canonical SMILES for 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione is CC1CCC2(C)C3C(=O)OCC12CC31C(=O)OC2OC21.
What is the InChIKey of 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione?
The InChIKey is FQVVCFPBZGQJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-7-3-4-13(2)8-10(16)18-6-14(7,13)5-15(8)9-11(19-9)20-12(15)17/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione?
2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione has a molecular weight of 278.30 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione is sourced from PubChem (CID 162932785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).