azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid

C14H12F3NO8 — CID 87868002

IUPACazane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESN.O=C(O)[C@H](Cc1cc(=O)oc2cc(O)cc(O)c12)OC(=O)C(F)(F)F
InChIInChI=1S/C14H9F3O8.H3N/c15-14(16,17)13(23)25-9(12(21)22)1-5-2-10(20)24-8-4-6(18)3-7(19)11(5)8;/h2-4,9,18-19H,1H2,(H,21,22);1H3/t9-;/m0./s1
InChIKeyKSTCRIIDWJELNJ-FVGYRXGTSA-N
MW379.24 g/mol
LogP1.47
Rot. Bonds4

About azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid

azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 87868002) has the molecular formula C14H12F3NO8 and a molecular weight of 379.24 g/mol. Its IUPAC name is azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Nameazane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID87868002
Molecular FormulaC14H12F3NO8
Molecular Weight379.24 g/mol
Exact Mass379.05
IUPAC Nameazane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESN.O=C(O)[C@H](Cc1cc(=O)oc2cc(O)cc(O)c12)OC(=O)C(F)(F)F
InChIInChI=1S/C14H9F3O8.H3N/c15-14(16,17)13(23)25-9(12(21)22)1-5-2-10(20)24-8-4-6(18)3-7(19)11(5)8;/h2-4,9,18-19H,1H2,(H,21,22);1H3/t9-;/m0./s1
InChIKeyKSTCRIIDWJELNJ-FVGYRXGTSA-N
XLogP1.47
TPSA169.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The IUPAC name of azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 87868002) is azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid.
What is the SMILES notation for azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The canonical SMILES for azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid is N.O=C(O)[C@H](Cc1cc(=O)oc2cc(O)cc(O)c12)OC(=O)C(F)(F)F.
What is the InChIKey of azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is KSTCRIIDWJELNJ-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H9F3O8.H3N/c15-14(16,17)13(23)25-9(12(21)22)1-5-2-10(20)24-8-4-6(18)3-7(19)11(5)8;/h2-4,9,18-19H,1H2,(H,21,22);1H3/t9-;/m0./s1.
What are the key properties of azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 379.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 87868002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).