2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one

C21H20O8 — CID 5379651

IUPAC2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one
SMILESCOc1c(OC)c(O)c2c(=O)c(C)c(/C=C/c3cc(O)cc(O)c3)oc2c1OC
InChIInChI=1S/C21H20O8/c1-10-14(6-5-11-7-12(22)9-13(23)8-11)29-18-15(16(10)24)17(25)19(26-2)21(28-4)20(18)27-3/h5-9,22-23,25H,1-4H3/b6-5+
InChIKeyOUTWDDOLLXVXMF-AATRIKPKSA-N
MW400.38 g/mol
LogP3.41
Rot. Bonds5

About 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one

2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one (PubChem CID 5379651) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one
PubChem CID5379651
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one
SMILESCOc1c(OC)c(O)c2c(=O)c(C)c(/C=C/c3cc(O)cc(O)c3)oc2c1OC
InChIInChI=1S/C21H20O8/c1-10-14(6-5-11-7-12(22)9-13(23)8-11)29-18-15(16(10)24)17(25)19(26-2)21(28-4)20(18)27-3/h5-9,22-23,25H,1-4H3/b6-5+
InChIKeyOUTWDDOLLXVXMF-AATRIKPKSA-N
XLogP3.41
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate
CID 10458028
1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
CID 11186597
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate
CID 139074495
5,7-dihydroxy-6-methoxy-2,8-dimethylchromen-4-one
CID 14482774
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
CID 15137940
(2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one
CID 162833339
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
2,3,4,7-tetramethoxydibenzofuran-1,6-diol
CID 171115286
3,5,8-trihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
CID 70253991
4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid
CID 15937343
2-(3,4-dihydroxyphenoxy)-5,7-dihydroxy-3-methoxy-6,8-dimethylchromen-4-one
CID 132989525

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one?
The IUPAC name of 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one (CID 5379651) is 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one.
What is the SMILES notation for 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one?
The canonical SMILES for 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one is COc1c(OC)c(O)c2c(=O)c(C)c(/C=C/c3cc(O)cc(O)c3)oc2c1OC.
What is the InChIKey of 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one?
The InChIKey is OUTWDDOLLXVXMF-AATRIKPKSA-N. The full InChI is InChI=1S/C21H20O8/c1-10-14(6-5-11-7-12(22)9-13(23)8-11)29-18-15(16(10)24)17(25)19(26-2)21(28-4)20(18)27-3/h5-9,22-23,25H,1-4H3/b6-5+.
What are the key properties of 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one?
2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one has a molecular weight of 400.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one is sourced from PubChem (CID 5379651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).