1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

C22H29F3O9 — CID 58427672

IUPAC1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC4(CCC(C(=O)OC(C)C(F)(F)F)CC4)O[C@H]3O[C@@H]21
InChIInChI=1S/C22H29F3O9/c1-5-20(3,4)19(28)32-14-12-13(30-17(14)27)15-18(31-12)34-21(33-15)8-6-11(7-9-21)16(26)29-10(2)22(23,24)25/h10-15,18H,5-9H2,1-4H3/t10?,11?,12-,13-,14-,15+,18+,21?/m0/s1
InChIKeyMRKMMXRSEMYJPE-BULFYISDSA-N
MW494.46 g/mol
LogP2.78
Rot. Bonds5

About 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (PubChem CID 58427672) has the molecular formula C22H29F3O9 and a molecular weight of 494.46 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
PubChem CID58427672
Molecular FormulaC22H29F3O9
Molecular Weight494.46 g/mol
Exact Mass494.18
IUPAC Name1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC4(CCC(C(=O)OC(C)C(F)(F)F)CC4)O[C@H]3O[C@@H]21
InChIInChI=1S/C22H29F3O9/c1-5-20(3,4)19(28)32-14-12-13(30-17(14)27)15-18(31-12)34-21(33-15)8-6-11(7-9-21)16(26)29-10(2)22(23,24)25/h10-15,18H,5-9H2,1-4H3/t10?,11?,12-,13-,14-,15+,18+,21?/m0/s1
InChIKeyMRKMMXRSEMYJPE-BULFYISDSA-N
XLogP2.78
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (CID 58427672) is 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC4(CCC(C(=O)OC(C)C(F)(F)F)CC4)O[C@H]3O[C@@H]21.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The InChIKey is MRKMMXRSEMYJPE-BULFYISDSA-N. The full InChI is InChI=1S/C22H29F3O9/c1-5-20(3,4)19(28)32-14-12-13(30-17(14)27)15-18(31-12)34-21(33-15)8-6-11(7-9-21)16(26)29-10(2)22(23,24)25/h10-15,18H,5-9H2,1-4H3/t10?,11?,12-,13-,14-,15+,18+,21?/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate has a molecular weight of 494.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 58427672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).