[(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

C22H30F3NO7 — CID 134154250

IUPAC[(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESC[C@@H]1CC[C@H]2C(C)(COC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C22H30F3NO7/c1-12-6-7-15-19(2,30-18-21(15)13(12)8-9-20(3,31-18)32-33-21)11-29-16(27)14-5-4-10-26(14)17(28)22(23,24)25/h12-15,18H,4-11H2,1-3H3/t12-,13+,14+,15+,18-,19?,20+,21-/m1/s1
InChIKeyUIIIUJNHCWXIMH-ALUGEVPNSA-N
MW477.48 g/mol
LogP3.09
Rot. Bonds3

About [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

[(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 134154250) has the molecular formula C22H30F3NO7 and a molecular weight of 477.48 g/mol. Its IUPAC name is [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID134154250
Molecular FormulaC22H30F3NO7
Molecular Weight477.48 g/mol
Exact Mass477.20
IUPAC Name[(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESC[C@@H]1CC[C@H]2C(C)(COC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C22H30F3NO7/c1-12-6-7-15-19(2,30-18-21(15)13(12)8-9-20(3,31-18)32-33-21)11-29-16(27)14-5-4-10-26(14)17(28)22(23,24)25/h12-15,18H,4-11H2,1-3H3/t12-,13+,14+,15+,18-,19?,20+,21-/m1/s1
InChIKeyUIIIUJNHCWXIMH-ALUGEVPNSA-N
XLogP3.09
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate
CID 73348184
O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate
CID 10409843
(2R)-1-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]pyrrolidine-2-carboxylic acid
CID 95796303
2,2,3,3,3-pentafluoropropyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 91724240
[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate
CID 130279187
(1S,4S,5S,8S,9S,10S,12S,13S)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 87314286
(1S,4S,5R,8S,9S,12S,13R)-9-hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44585451
2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol
CID 74968215
(1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 44576372
bis[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl] pentanedioate
CID 140555763
2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetaldehyde
CID 59260215
tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate
CID 58318341

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 134154250) is [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is C[C@@H]1CC[C@H]2C(C)(COC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is UIIIUJNHCWXIMH-ALUGEVPNSA-N. The full InChI is InChI=1S/C22H30F3NO7/c1-12-6-7-15-19(2,30-18-21(15)13(12)8-9-20(3,31-18)32-33-21)11-29-16(27)14-5-4-10-26(14)17(28)22(23,24)25/h12-15,18H,4-11H2,1-3H3/t12-,13+,14+,15+,18-,19?,20+,21-/m1/s1.
What are the key properties of [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
[(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 477.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134154250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).