[(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

C17H22O6 — CID 162991449

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@H]3[C@@]4(C(=O)O[C@H]5O[C@H]54)[C@@H](C)[C@@]1(C)[C@]3(C)[C@@H]2C
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/t6-,7+,9-,10-,11-,12-,13+,15-,16-,17-/m1/s1
InChIKeyUKEDHZZQZRAITE-KZMLONJVSA-N
MW322.36 g/mol
LogP1.27
Rot. Bonds1

About [(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

[(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 (PubChem CID 162991449) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162991449
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@H]3[C@@]4(C(=O)O[C@H]5O[C@H]54)[C@@H](C)[C@@]1(C)[C@]3(C)[C@@H]2C
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/t6-,7+,9-,10-,11-,12-,13+,15-,16-,17-/m1/s1
InChIKeyUKEDHZZQZRAITE-KZMLONJVSA-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 [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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
Methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 117971935

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H]2O[C@@H]3[C@@]4(C(=O)O[C@H]5O[C@H]54)[C@@H](C)[C@@]1(C)[C@]3(C)[C@@H]2C.
What is the InChIKey of [(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?
The InChIKey is UKEDHZZQZRAITE-KZMLONJVSA-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/t6-,7+,9-,10-,11-,12-,13+,15-,16-,17-/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 162991449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).