methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate

C27H32F3NO13 — CID 102401731

IUPACmethyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OCCc2ccc(NC(=O)C(F)(F)F)cc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C27H32F3NO13/c1-14(32)39-13-21(42-16(3)34)23-22(43-17(4)35)20(41-15(2)33)12-26(44-23,25(37)38-5)40-11-10-18-6-8-19(9-7-18)31-24(36)27(28,29)30/h6-9,20-23H,10-13H2,1-5H3,(H,31,36)/t20-,21-,22-,23-,26+/m1/s1
InChIKeyJGJOBVONIFXVIO-HDXRJONQSA-N
MW635.54 g/mol
LogP1.76
Rot. Bonds12

About methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate

methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate (PubChem CID 102401731) has the molecular formula C27H32F3NO13 and a molecular weight of 635.54 g/mol. Its IUPAC name is methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate
PubChem CID102401731
Molecular FormulaC27H32F3NO13
Molecular Weight635.54 g/mol
Exact Mass635.18
IUPAC Namemethyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OCCc2ccc(NC(=O)C(F)(F)F)cc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C27H32F3NO13/c1-14(32)39-13-21(42-16(3)34)23-22(43-17(4)35)20(41-15(2)33)12-26(44-23,25(37)38-5)40-11-10-18-6-8-19(9-7-18)31-24(36)27(28,29)30/h6-9,20-23H,10-13H2,1-5H3,(H,31,36)/t20-,21-,22-,23-,26+/m1/s1
InChIKeyJGJOBVONIFXVIO-HDXRJONQSA-N
XLogP1.76
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate (CID 102401731) is methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate is COC(=O)[C@]1(OCCc2ccc(NC(=O)C(F)(F)F)cc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate?
The InChIKey is JGJOBVONIFXVIO-HDXRJONQSA-N. The full InChI is InChI=1S/C27H32F3NO13/c1-14(32)39-13-21(42-16(3)34)23-22(43-17(4)35)20(41-15(2)33)12-26(44-23,25(37)38-5)40-11-10-18-6-8-19(9-7-18)31-24(36)27(28,29)30/h6-9,20-23H,10-13H2,1-5H3,(H,31,36)/t20-,21-,22-,23-,26+/m1/s1.
What are the key properties of methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate?
methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate has a molecular weight of 635.54 g/mol, XLogP of 1.76, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethoxy]oxane-2-carboxylate is sourced from PubChem (CID 102401731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).