(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate

C16H20O9 — CID 58445669

IUPAC(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(COC(=O)C4)OC3OC12
InChIInChI=1S/C16H20O9/c1-4-15(2,3)14(19)23-10-8-9(21-12(10)18)11-13(22-8)25-16(24-11)5-7(17)20-6-16/h8-11,13H,4-6H2,1-3H3
InChIKeyGJNIOVRKKPEPRN-UHFFFAOYSA-N
MW356.33 g/mol
LogP0.04
Rot. Bonds3

About (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate

(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate (PubChem CID 58445669) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate
PubChem CID58445669
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(COC(=O)C4)OC3OC12
InChIInChI=1S/C16H20O9/c1-4-15(2,3)14(19)23-10-8-9(21-12(10)18)11-13(22-8)25-16(24-11)5-7(17)20-6-16/h8-11,13H,4-6H2,1-3H3
InChIKeyGJNIOVRKKPEPRN-UHFFFAOYSA-N
XLogP0.04
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
CID 89458653
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate
CID 90779100
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59711435
[(1S,2R,6R,8S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
CID 59371082
[4-methyl-10-oxo-4-[4-oxo-5-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]pentyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
CID 90292273
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate);2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate
CID 159040922
trimethylsilylmethyl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2',2'-difluoro-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,5'-cyclopentane]-1'-carboxylate
CID 58445728
(9-ethoxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate
CID 163883923
(2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate
CID 161204370
(5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 59397651
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158321912
[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 59709620

Frequently Asked Questions

What is the IUPAC name of (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate (CID 58445669) is (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(COC(=O)C4)OC3OC12.
What is the InChIKey of (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate?
The InChIKey is GJNIOVRKKPEPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O9/c1-4-15(2,3)14(19)23-10-8-9(21-12(10)18)11-13(22-8)25-16(24-11)5-7(17)20-6-16/h8-11,13H,4-6H2,1-3H3.
What are the key properties of (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate?
(2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate has a molecular weight of 356.33 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2',10-dioxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58445669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).