[2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate

C21H27F3O10 — CID 58445725

IUPAC[2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[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)C4CCOC(C)C(F)(F)F)OC3OC12
InChIInChI=1S/C21H27F3O10/c1-5-19(3,4)18(27)32-13-11-12(30-16(13)26)14-17(31-11)34-20(33-14)8-29-15(25)10(20)6-7-28-9(2)21(22,23)24/h9-14,17H,5-8H2,1-4H3
InChIKeyNUSGYBSFUDUZIV-UHFFFAOYSA-N
MW496.43 g/mol
LogP1.63
Rot. Bonds7

About [2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate

[2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate (PubChem CID 58445725) has the molecular formula C21H27F3O10 and a molecular weight of 496.43 g/mol. Its IUPAC name is [2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[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-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate
PubChem CID58445725
Molecular FormulaC21H27F3O10
Molecular Weight496.43 g/mol
Exact Mass496.16
IUPAC Name[2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[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)C4CCOC(C)C(F)(F)F)OC3OC12
InChIInChI=1S/C21H27F3O10/c1-5-19(3,4)18(27)32-13-11-12(30-16(13)26)14-17(31-11)34-20(33-14)8-29-15(25)10(20)6-7-28-9(2)21(22,23)24/h9-14,17H,5-8H2,1-4H3
InChIKeyNUSGYBSFUDUZIV-UHFFFAOYSA-N
XLogP1.63
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[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-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate (CID 58445725) is [2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[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-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[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-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[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)C4CCOC(C)C(F)(F)F)OC3OC12.
What is the InChIKey of [2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate?
The InChIKey is NUSGYBSFUDUZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O10/c1-5-19(3,4)18(27)32-13-11-12(30-16(13)26)14-17(31-11)34-20(33-14)8-29-15(25)10(20)6-7-28-9(2)21(22,23)24/h9-14,17H,5-8H2,1-4H3.
What are the key properties of [2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate?
[2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate has a molecular weight of 496.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2',10-dioxo-3'-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-oxolane]-9-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58445725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).