5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one

C21H24O9 — CID 68896024

IUPAC5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one
SMILESCOc1ccc(C2Oc3c(OC)c(OC)c(OC)c(O)c3C(=O)C2(OC)OC)cc1
InChIInChI=1S/C21H24O9/c1-24-12-9-7-11(8-10-12)20-21(28-5,29-6)19(23)13-14(22)16(25-2)18(27-4)17(26-3)15(13)30-20/h7-10,20,22H,1-6H3
InChIKeyJZZABEAHNHUVPW-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.73
Rot. Bonds7

About 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one

5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one (PubChem CID 68896024) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one
PubChem CID68896024
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one
SMILESCOc1ccc(C2Oc3c(OC)c(OC)c(OC)c(O)c3C(=O)C2(OC)OC)cc1
InChIInChI=1S/C21H24O9/c1-24-12-9-7-11(8-10-12)20-21(28-5,29-6)19(23)13-14(22)16(25-2)18(27-4)17(26-3)15(13)30-20/h7-10,20,22H,1-6H3
InChIKeyJZZABEAHNHUVPW-UHFFFAOYSA-N
XLogP2.73
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-2,3-dihydrochromen-4-one
CID 163046373
(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 723175
3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 14707089
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
(2R)-7,8-dimethoxy-2-(4-methoxyphenyl)-2H-chromen-3-ol
CID 101023171
(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124842580
(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 102094067
1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol
CID 163210794
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
(2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one
CID 162833339
(4S,5S)-4-hydroxy-3-(2-methoxyethyl)-4,5-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 7323069

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one?
The IUPAC name of 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one (CID 68896024) is 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one.
What is the SMILES notation for 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one?
The canonical SMILES for 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one is COc1ccc(C2Oc3c(OC)c(OC)c(OC)c(O)c3C(=O)C2(OC)OC)cc1.
What is the InChIKey of 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one?
The InChIKey is JZZABEAHNHUVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O9/c1-24-12-9-7-11(8-10-12)20-21(28-5,29-6)19(23)13-14(22)16(25-2)18(27-4)17(26-3)15(13)30-20/h7-10,20,22H,1-6H3.
What are the key properties of 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one?
5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one has a molecular weight of 420.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,3,6,7,8-pentamethoxy-2-(4-methoxyphenyl)-2H-chromen-4-one is sourced from PubChem (CID 68896024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).