(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

C17H22O6 — CID 162991448

IUPAC(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
SMILESCC(=O)OC1C2OC3C4(C(=O)OC5OC54)C(C)C1(C)C3(C)C2C
InChIInChI=1S/C17H22O6/c1-6-9-10(20-8(3)18)16(5)7(2)17(13(21-9)15(6,16)4)11-12(22-11)23-14(17)19/h6-7,9-13H,1-5H3
InChIKeyUKEDHZZQZRAITE-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.27
Rot. Bonds1

About (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

(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 (PubChem CID 162991448) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162991448
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(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
SMILESCC(=O)OC1C2OC3C4(C(=O)OC5OC54)C(C)C1(C)C3(C)C2C
InChIInChI=1S/C17H22O6/c1-6-9-10(20-8(3)18)16(5)7(2)17(13(21-9)15(6,16)4)11-12(22-11)23-14(17)19/h6-7,9-13H,1-5H3
InChIKeyUKEDHZZQZRAITE-UHFFFAOYSA-N
XLogP1.27
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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'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
Oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 20751074
Oxan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 68054631
1-Cyclohexyloxyethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 68054633
1-Ethoxyethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 68054652
1-(2-Cyclohexylethoxy)ethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 68054655
(1-Cyclohexyloxy-3,3-dimethylbutyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 117971887
(1-Methoxy-2,2-dimethylpropyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 117971890
Oxolan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 117971911
1-Methoxyethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 117971912

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC1C2OC3C4(C(=O)OC5OC54)C(C)C1(C)C3(C)C2C.
What is the InChIKey of (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?
The InChIKey is UKEDHZZQZRAITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-6-9-10(20-8(3)18)16(5)7(2)17(13(21-9)15(6,16)4)11-12(22-11)23-14(17)19/h6-7,9-13H,1-5H3.
What are the key properties of (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?
(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 has a molecular weight of 322.36 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162991448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).