8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one

C34H30O11 — CID 102066681

IUPAC8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(Cc4c(O)c(C(=O)CCc5ccc(O)cc5)c(O)c(C)c4OC)c(O)cc(O)c3c(=O)c2O)cc1
InChIInChI=1S/C34H30O11/c1-16-28(39)26(23(36)13-6-17-4-9-19(35)10-5-17)29(40)22(32(16)44-3)14-21-24(37)15-25(38)27-30(41)31(42)33(45-34(21)27)18-7-11-20(43-2)12-8-18/h4-5,7-12,15,35,37-40,42H,6,13-14H2,1-3H3
InChIKeyYJFLGWLPIGLOEE-UHFFFAOYSA-N
MW614.60 g/mol
LogP5.43
Rot. Bonds9

About 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one

8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 102066681) has the molecular formula C34H30O11 and a molecular weight of 614.60 g/mol. Its IUPAC name is 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID102066681
Molecular FormulaC34H30O11
Molecular Weight614.60 g/mol
Exact Mass614.18
IUPAC Name8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(Cc4c(O)c(C(=O)CCc5ccc(O)cc5)c(O)c(C)c4OC)c(O)cc(O)c3c(=O)c2O)cc1
InChIInChI=1S/C34H30O11/c1-16-28(39)26(23(36)13-6-17-4-9-19(35)10-5-17)29(40)22(32(16)44-3)14-21-24(37)15-25(38)27-30(41)31(42)33(45-34(21)27)18-7-11-20(43-2)12-8-18/h4-5,7-12,15,35,37-40,42H,6,13-14H2,1-3H3
InChIKeyYJFLGWLPIGLOEE-UHFFFAOYSA-N
XLogP5.43
TPSA187.12 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 55.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[3,5,7-trihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]acetamide
CID 126595540
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-3-enyl)chromen-4-one
CID 175833714
iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
CID 159326427
5,7-dihydroxy-8-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 163021194
3,6-dihydroxy-5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 10643114
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
CID 53492213
3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one
CID 164909835
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3-methylphenyl)propan-1-one
CID 14826836
6,8-dihydroxy-2-(4-methoxyphenyl)-3-phenylmethoxychromen-4-one
CID 171935468
3,5-dihydroxy-8-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163022864
3,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenylchromen-4-one
CID 140843244
7-hydroxy-3,5-dimethoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 24880410

Frequently Asked Questions

What is the IUPAC name of 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one (CID 102066681) is 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2oc3c(Cc4c(O)c(C(=O)CCc5ccc(O)cc5)c(O)c(C)c4OC)c(O)cc(O)c3c(=O)c2O)cc1.
What is the InChIKey of 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is YJFLGWLPIGLOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O11/c1-16-28(39)26(23(36)13-6-17-4-9-19(35)10-5-17)29(40)22(32(16)44-3)14-21-24(37)15-25(38)27-30(41)31(42)33(45-34(21)27)18-7-11-20(43-2)12-8-18/h4-5,7-12,15,35,37-40,42H,6,13-14H2,1-3H3.
What are the key properties of 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one?
8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 614.60 g/mol, XLogP of 5.43, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 102066681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).