CID 131873728

C16H13F3KO9 — CID 131873728

IUPAC—
SMILESO=C(O)[C@H]1O[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O.[K]
InChIInChI=1S/C16H13F3O9.K/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);/t10-,11-,12+,13-,15+;/m0./s1
InChIKeyWJDSTCFAMAOWDB-KSOKONAESA-N
MW445.36 g/mol
LogP-0.30
Rot. Bonds3

About CID 131873728

CID 131873728 (PubChem CID 131873728) has the molecular formula C16H13F3KO9 and a molecular weight of 445.36 g/mol.

Molecular Properties

Compound NameCID 131873728
PubChem CID131873728
Molecular FormulaC16H13F3KO9
Molecular Weight445.36 g/mol
Exact Mass445.01
IUPAC Name—
SMILESO=C(O)[C@H]1O[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O.[K]
InChIInChI=1S/C16H13F3O9.K/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);/t10-,11-,12+,13-,15+;/m0./s1
InChIKeyWJDSTCFAMAOWDB-KSOKONAESA-N
XLogP-0.30
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate
CID 171320654
(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 118026675
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 162966763
(2S,3S,4S,5R)-6-[4-[7-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91574164
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
(2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162791546
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
(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699969
(3R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carbaldehyde
CID 169435000
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793

Frequently Asked Questions

What is the IUPAC name of CID 131873728?
The IUPAC name of CID 131873728 (CID 131873728) is not available.
What is the SMILES notation for CID 131873728?
The canonical SMILES for CID 131873728 is O=C(O)[C@H]1O[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O.[K].
What is the InChIKey of CID 131873728?
The InChIKey is WJDSTCFAMAOWDB-KSOKONAESA-N. The full InChI is InChI=1S/C16H13F3O9.K/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);/t10-,11-,12+,13-,15+;/m0./s1.
What are the key properties of CID 131873728?
CID 131873728 has a molecular weight of 445.36 g/mol, XLogP of -0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131873728 is sourced from PubChem (CID 131873728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).