4,6,8-trihydroxychromen-2-one

C9H6O5 — CID 130131543

IUPAC4,6,8-trihydroxychromen-2-one
SMILESO=c1cc(O)c2cc(O)cc(O)c2o1
InChIInChI=1S/C9H6O5/c10-4-1-5-6(11)3-8(13)14-9(5)7(12)2-4/h1-3,10-12H
InChIKeyGLYRDNGBGYNMCI-UHFFFAOYSA-N
MW194.14 g/mol
LogP0.91
Rot. Bonds

About 4,6,8-trihydroxychromen-2-one

4,6,8-trihydroxychromen-2-one (PubChem CID 130131543) has the molecular formula C9H6O5 and a molecular weight of 194.14 g/mol. Its IUPAC name is 4,6,8-trihydroxychromen-2-one.

Molecular Properties

Compound Name4,6,8-trihydroxychromen-2-one
PubChem CID130131543
Molecular FormulaC9H6O5
Molecular Weight194.14 g/mol
Exact Mass194.02
IUPAC Name4,6,8-trihydroxychromen-2-one
SMILESO=c1cc(O)c2cc(O)cc(O)c2o1
InChIInChI=1S/C9H6O5/c10-4-1-5-6(11)3-8(13)14-9(5)7(12)2-4/h1-3,10-12H
InChIKeyGLYRDNGBGYNMCI-UHFFFAOYSA-N
XLogP0.91
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,8-dihydroxychromen-2-one
CID 54719604
6,8-dihydroxy-4-methylpyrano[2,3-b][1]benzofuran-2-one
CID 23932371
2,3,5,7-tetrahydroxyxanthen-9-one
CID 162847405
6-bromo-8-chloro-4-hydroxychromen-2-one
CID 57372248
6,8-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 59800838
3,6,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 57368437
4-hydroxy-8-methylchromen-2-one
CID 54676122
4-hydroxy-6-methoxybenzo[h]chromen-2-one
CID 54705476
7-chloro-4-hydroxybenzo[h]chromen-2-one
CID 131865681
4-hydroxy-7-methoxy-8-methylchromen-2-one
CID 54728807
5,7-dihydroxy-3H-1,3-benzoxazol-2-one
CID 11701104
6,7-dichloro-4-hydroxychromen-2-one
CID 54738246

Frequently Asked Questions

What is the IUPAC name of 4,6,8-trihydroxychromen-2-one?
The IUPAC name of 4,6,8-trihydroxychromen-2-one (CID 130131543) is 4,6,8-trihydroxychromen-2-one.
What is the SMILES notation for 4,6,8-trihydroxychromen-2-one?
The canonical SMILES for 4,6,8-trihydroxychromen-2-one is O=c1cc(O)c2cc(O)cc(O)c2o1.
What is the InChIKey of 4,6,8-trihydroxychromen-2-one?
The InChIKey is GLYRDNGBGYNMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O5/c10-4-1-5-6(11)3-8(13)14-9(5)7(12)2-4/h1-3,10-12H.
What are the key properties of 4,6,8-trihydroxychromen-2-one?
4,6,8-trihydroxychromen-2-one has a molecular weight of 194.14 g/mol, XLogP of 0.91, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trihydroxychromen-2-one is sourced from PubChem (CID 130131543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).