[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

C21H18O12 — CID 87188958

IUPAC[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C21H18O12/c22-7-12(26)15(27)17(29)18(30)21(31)33-20-16(28)14-11(25)5-10(24)6-13(14)32-19(20)8-1-3-9(23)4-2-8/h1-7,12,15,17-18,23-27,29-30H/t12-,15+,17-,18-/m0/s1
InChIKeyIUUHBFURQCIPBG-FXBSTXGRSA-N
MW462.36 g/mol
LogP-0.88
Rot. Bonds7

About [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 87188958) has the molecular formula C21H18O12 and a molecular weight of 462.36 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID87188958
Molecular FormulaC21H18O12
Molecular Weight462.36 g/mol
Exact Mass462.08
IUPAC Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C21H18O12/c22-7-12(26)15(27)17(29)18(30)21(31)33-20-16(28)14-11(25)5-10(24)6-13(14)32-19(20)8-1-3-9(23)4-2-8/h1-7,12,15,17-18,23-27,29-30H/t12-,15+,17-,18-/m0/s1
InChIKeyIUUHBFURQCIPBG-FXBSTXGRSA-N
XLogP-0.88
TPSA215.19 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.36
LogP ≤ 5-0.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-propan-2-yloxychromen-4-one
CID 139505486
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]chromen-4-one
CID 139505378
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 15661821
(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990661
(4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid
CID 142727079
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632254
[(3R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxy-2-methylheptyl] 3,4,5-trihydroxybenzoate
CID 89075920
5,7-dihydroxy-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]chromen-4-one
CID 152927752
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one
CID 67999833

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 87188958) is [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is IUUHBFURQCIPBG-FXBSTXGRSA-N. The full InChI is InChI=1S/C21H18O12/c22-7-12(26)15(27)17(29)18(30)21(31)33-20-16(28)14-11(25)5-10(24)6-13(14)32-19(20)8-1-3-9(23)4-2-8/h1-7,12,15,17-18,23-27,29-30H/t12-,15+,17-,18-/m0/s1.
What are the key properties of [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 462.36 g/mol, XLogP of -0.88, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 87188958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).