3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one

C16H12O7 — CID 121449503

IUPAC3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one
SMILESCc1cc(-c2coc3cc(O)c(O)c(O)c3c2=O)cc(O)c1O
InChIInChI=1S/C16H12O7/c1-6-2-7(3-9(17)13(6)19)8-5-23-11-4-10(18)15(21)16(22)12(11)14(8)20/h2-5,17-19,21-22H,1H3
InChIKeyDJQRKPLGNFBSEA-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.30
Rot. Bonds1

About 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one

3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one (PubChem CID 121449503) has the molecular formula C16H12O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one.

Molecular Properties

Compound Name3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one
PubChem CID121449503
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Name3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one
SMILESCc1cc(-c2coc3cc(O)c(O)c(O)c3c2=O)cc(O)c1O
InChIInChI=1S/C16H12O7/c1-6-2-7(3-9(17)13(6)19)8-5-23-11-4-10(18)15(21)16(22)12(11)14(8)20/h2-5,17-19,21-22H,1H3
InChIKeyDJQRKPLGNFBSEA-UHFFFAOYSA-N
XLogP2.30
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
CID 5464170
5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 141204632
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
CID 143775868
5-(3,4-dihydroxy-5-methylphenyl)-3-methylbenzene-1,2-diol
CID 142760792
5,7-dihydroxy-3-(3-hydroxyphenyl)-6-methoxychromen-4-one
CID 70183681
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-6-(3-methylbut-3-enyl)chromen-4-one
CID 156697740
5-(4-hydroxy-3,5-dimethylphenyl)-3-methylbenzene-1,2-diol
CID 130228173
3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione
CID 127050396
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one
CID 141110226
CID 66722646
CID 66722646
3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
CID 127051628

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one?
The IUPAC name of 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one (CID 121449503) is 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one.
What is the SMILES notation for 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one?
The canonical SMILES for 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one is Cc1cc(-c2coc3cc(O)c(O)c(O)c3c2=O)cc(O)c1O.
What is the InChIKey of 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one?
The InChIKey is DJQRKPLGNFBSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c1-6-2-7(3-9(17)13(6)19)8-5-23-11-4-10(18)15(21)16(22)12(11)14(8)20/h2-5,17-19,21-22H,1H3.
What are the key properties of 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one?
3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one has a molecular weight of 316.27 g/mol, XLogP of 2.30, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one is sourced from PubChem (CID 121449503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).