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

C23H31F3O9 — CID 58527754

IUPAC1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C4CCC(C(=O)OC(C)C(F)(F)F)CC4)O[C@H]3O[C@@H]21
InChIInChI=1S/C23H31F3O9/c1-5-22(3,4)21(29)34-15-13-14(31-18(15)28)16-20(32-13)35-19(33-16)12-8-6-11(7-9-12)17(27)30-10(2)23(24,25)26/h10-16,19-20H,5-9H2,1-4H3/t10?,11?,12?,13-,14-,15-,16+,19?,20+/m0/s1
InChIKeyFVKRQZKTNRMJEA-ZGPJAYTDSA-N
MW508.49 g/mol
LogP3.03
Rot. Bonds6

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

1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate (PubChem CID 58527754) has the molecular formula C23H31F3O9 and a molecular weight of 508.49 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate
PubChem CID58527754
Molecular FormulaC23H31F3O9
Molecular Weight508.49 g/mol
Exact Mass508.19
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C4CCC(C(=O)OC(C)C(F)(F)F)CC4)O[C@H]3O[C@@H]21
InChIInChI=1S/C23H31F3O9/c1-5-22(3,4)21(29)34-15-13-14(31-18(15)28)16-20(32-13)35-19(33-16)12-8-6-11(7-9-12)17(27)30-10(2)23(24,25)26/h10-16,19-20H,5-9H2,1-4H3/t10?,11?,12?,13-,14-,15-,16+,19?,20+/m0/s1
InChIKeyFVKRQZKTNRMJEA-ZGPJAYTDSA-N
XLogP3.03
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.03
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 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate (CID 58527754) is 1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate is CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C4CCC(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 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate?
The InChIKey is FVKRQZKTNRMJEA-ZGPJAYTDSA-N. The full InChI is InChI=1S/C23H31F3O9/c1-5-22(3,4)21(29)34-15-13-14(31-18(15)28)16-20(32-13)35-19(33-16)12-8-6-11(7-9-12)17(27)30-10(2)23(24,25)26/h10-16,19-20H,5-9H2,1-4H3/t10?,11?,12?,13-,14-,15-,16+,19?,20+/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate has a molecular weight of 508.49 g/mol, XLogP of 3.03, 6 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 4-[(1S,2R,6R,8S,9S)-9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58527754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).