3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one

C16H14O8 — CID 146681561

IUPAC3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one
SMILESCOc1cc(C2Oc3cc(O)cc(O)c3C(=O)C2(O)O)ccc1O
InChIInChI=1S/C16H14O8/c1-23-11-4-7(2-3-9(11)18)15-16(21,22)14(20)13-10(19)5-8(17)6-12(13)24-15/h2-6,15,17-19,21-22H,1H3
InChIKeyFUMUNGQCTKCKBB-UHFFFAOYSA-N
MW334.28 g/mol
LogP0.81
Rot. Bonds2

About 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one

3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one (PubChem CID 146681561) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one.

Molecular Properties

Compound Name3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one
PubChem CID146681561
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one
SMILESCOc1cc(C2Oc3cc(O)cc(O)c3C(=O)C2(O)O)ccc1O
InChIInChI=1S/C16H14O8/c1-23-11-4-7(2-3-9(11)18)15-16(21,22)14(20)13-10(19)5-8(17)6-12(13)24-15/h2-6,15,17-19,21-22H,1H3
InChIKeyFUMUNGQCTKCKBB-UHFFFAOYSA-N
XLogP0.81
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773
potassium;(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;hydride
CID 173056573
3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one
CID 70017035
2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid
CID 175761894
2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one
CID 102497252
(2S,3S)-3,5,7-trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 7073226
(3S)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 131632597
3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 18604928
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one
CID 100988313
(6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one
CID 100927739
(2R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 121263992
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518

Frequently Asked Questions

What is the IUPAC name of 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one?
The IUPAC name of 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one (CID 146681561) is 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one.
What is the SMILES notation for 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one?
The canonical SMILES for 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one is COc1cc(C2Oc3cc(O)cc(O)c3C(=O)C2(O)O)ccc1O.
What is the InChIKey of 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one?
The InChIKey is FUMUNGQCTKCKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8/c1-23-11-4-7(2-3-9(11)18)15-16(21,22)14(20)13-10(19)5-8(17)6-12(13)24-15/h2-6,15,17-19,21-22H,1H3.
What are the key properties of 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one?
3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one has a molecular weight of 334.28 g/mol, XLogP of 0.81, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one is sourced from PubChem (CID 146681561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).