[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C38H52F3NO11 — CID 54753057

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]2C=CC(=O)O2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C38H52F3NO11/c1-34(2,3)30(44)48-19-23-26(51-31(45)35(4,5)6)27(52-32(46)36(7,8)9)28(53-33(47)37(10,11)12)29(50-23)42-25(22-17-18-24(43)49-22)20-13-15-21(16-14-20)38(39,40)41/h13-18,22-23,25-29,42H,19H2,1-12H3/t22-,23+,25+,26-,27-,28+,29+/m0/s1
InChIKeyQDYXBYUVVMTMSM-FJVPFQQSSA-N
MW755.82 g/mol
LogP6.01
Rot. Bonds9

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 54753057) has the molecular formula C38H52F3NO11 and a molecular weight of 755.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID54753057
Molecular FormulaC38H52F3NO11
Molecular Weight755.82 g/mol
Exact Mass755.35
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]2C=CC(=O)O2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C38H52F3NO11/c1-34(2,3)30(44)48-19-23-26(51-31(45)35(4,5)6)27(52-32(46)36(7,8)9)28(53-33(47)37(10,11)12)29(50-23)42-25(22-17-18-24(43)49-22)20-13-15-21(16-14-20)38(39,40)41/h13-18,22-23,25-29,42H,19H2,1-12H3/t22-,23+,25+,26-,27-,28+,29+/m0/s1
InChIKeyQDYXBYUVVMTMSM-FJVPFQQSSA-N
XLogP6.01
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.82
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 54753057) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]2C=CC(=O)O2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QDYXBYUVVMTMSM-FJVPFQQSSA-N. The full InChI is InChI=1S/C38H52F3NO11/c1-34(2,3)30(44)48-19-23-26(51-31(45)35(4,5)6)27(52-32(46)36(7,8)9)28(53-33(47)37(10,11)12)29(50-23)42-25(22-17-18-24(43)49-22)20-13-15-21(16-14-20)38(39,40)41/h13-18,22-23,25-29,42H,19H2,1-12H3/t22-,23+,25+,26-,27-,28+,29+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 755.82 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54753057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).