(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid

C16H16F3NO7 — CID 11618063

IUPAC(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid
SMILESCO[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](C(=O)O)O1
InChIInChI=1S/C16H16F3NO7/c1-25-10-7-9(20-15(24)16(17,18)19)11(12(26-10)13(21)22)27-14(23)8-5-3-2-4-6-8/h2-6,9-12H,7H2,1H3,(H,20,24)(H,21,22)/t9-,10-,11-,12-/m0/s1
InChIKeyPSUQTCIDKAPZKX-BJDJZHNGSA-N
MW391.30 g/mol
LogP1.11
Rot. Bonds5

About (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid

(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid (PubChem CID 11618063) has the molecular formula C16H16F3NO7 and a molecular weight of 391.30 g/mol. Its IUPAC name is (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid
PubChem CID11618063
Molecular FormulaC16H16F3NO7
Molecular Weight391.30 g/mol
Exact Mass391.09
IUPAC Name(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid
SMILESCO[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](C(=O)O)O1
InChIInChI=1S/C16H16F3NO7/c1-25-10-7-9(20-15(24)16(17,18)19)11(12(26-10)13(21)22)27-14(23)8-5-3-2-4-6-8/h2-6,9-12H,7H2,1H3,(H,20,24)(H,21,22)/t9-,10-,11-,12-/m0/s1
InChIKeyPSUQTCIDKAPZKX-BJDJZHNGSA-N
XLogP1.11
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid with MolForge

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Related Compounds

[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
CID 132988601
[(2S,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 11653681
[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 71652603
[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 88671130
[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88696217
[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88671305
[(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
CID 154508738
[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate
CID 10699652
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 89051207
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid (CID 11618063) is (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid is CO[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid?
The InChIKey is PSUQTCIDKAPZKX-BJDJZHNGSA-N. The full InChI is InChI=1S/C16H16F3NO7/c1-25-10-7-9(20-15(24)16(17,18)19)11(12(26-10)13(21)22)27-14(23)8-5-3-2-4-6-8/h2-6,9-12H,7H2,1H3,(H,20,24)(H,21,22)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid?
(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid has a molecular weight of 391.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 11618063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).