methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C15H22F3NO9 — CID 11633076

IUPACmethyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESC=CCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C15H22F3NO9/c1-3-4-27-14(13(25)26-2)5-7(21)9(19-12(24)15(16,17)18)11(28-14)10(23)8(22)6-20/h3,7-11,20-23H,1,4-6H2,2H3,(H,19,24)/t7-,8+,9+,10+,11+,14+/m0/s1
InChIKeyOSXAMPVUMKOPFJ-DLWUKCBXSA-N
MW417.33 g/mol
LogP-2.03
Rot. Bonds8

About methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 11633076) has the molecular formula C15H22F3NO9 and a molecular weight of 417.33 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID11633076
Molecular FormulaC15H22F3NO9
Molecular Weight417.33 g/mol
Exact Mass417.12
IUPAC Namemethyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESC=CCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C15H22F3NO9/c1-3-4-27-14(13(25)26-2)5-7(21)9(19-12(24)15(16,17)18)11(28-14)10(23)8(22)6-20/h3,7-11,20-23H,1,4-6H2,2H3,(H,19,24)/t7-,8+,9+,10+,11+,14+/m0/s1
InChIKeyOSXAMPVUMKOPFJ-DLWUKCBXSA-N
XLogP-2.03
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate
CID 10919296
methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 129200878
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate
CID 10842622
methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118546362
methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 176908963
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 11633076) is methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is C=CCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is OSXAMPVUMKOPFJ-DLWUKCBXSA-N. The full InChI is InChI=1S/C15H22F3NO9/c1-3-4-27-14(13(25)26-2)5-7(21)9(19-12(24)15(16,17)18)11(28-14)10(23)8(22)6-20/h3,7-11,20-23H,1,4-6H2,2H3,(H,19,24)/t7-,8+,9+,10+,11+,14+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 417.33 g/mol, XLogP of -2.03, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4-hydroxy-2-prop-2-enoxy-5-[(2,2,2-trifluoroacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 11633076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).