3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate

C16H12F3O9- — CID 171320654

IUPAC3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate
SMILESO=C([O-])C1OC(Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)C(O)C(O)C1O
InChIInChI=1S/C16H13F3O9/c17-16(18,19)7-4-9(20)27-8-3-5(1-2-6(7)8)26-15-12(23)10(21)11(22)13(28-15)14(24)25/h1-4,10-13,15,21-23H,(H,24,25)/p-1
InChIKeyMCDDIRXDQVYRLC-UHFFFAOYSA-M
MW405.26 g/mol
LogP-1.25
Rot. Bonds3

About 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate

3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate (PubChem CID 171320654) has the molecular formula C16H12F3O9- and a molecular weight of 405.26 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate
PubChem CID171320654
Molecular FormulaC16H12F3O9-
Molecular Weight405.26 g/mol
Exact Mass405.04
IUPAC Name3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate
SMILESO=C([O-])C1OC(Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)C(O)C(O)C1O
InChIInChI=1S/C16H13F3O9/c17-16(18,19)7-4-9(20)27-8-3-5(1-2-6(7)8)26-15-12(23)10(21)11(22)13(28-15)14(24)25/h1-4,10-13,15,21-23H,(H,24,25)/p-1
InChIKeyMCDDIRXDQVYRLC-UHFFFAOYSA-M
XLogP-1.25
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 131873728
CID 131873728
sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 126968713
(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 118026675
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate
CID 71750696
2-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]acetohydrazide
CID 102401432
disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate
CID 169442313
4-amino-3-methoxy-4-oxo-3-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]butanoic acid
CID 57123729
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 162806578
7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
CID 163700236
(3R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carbaldehyde
CID 169435000
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 162966763

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate?
The IUPAC name of 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate (CID 171320654) is 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate is O=C([O-])C1OC(Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate?
The InChIKey is MCDDIRXDQVYRLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F3O9/c17-16(18,19)7-4-9(20)27-8-3-5(1-2-6(7)8)26-15-12(23)10(21)11(22)13(28-15)14(24)25/h1-4,10-13,15,21-23H,(H,24,25)/p-1.
What are the key properties of 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate?
3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate has a molecular weight of 405.26 g/mol, XLogP of -1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 171320654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).