5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one

C20H18O6 — CID 11013649

IUPAC5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
SMILESC=C(C)C(O)Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C20H18O6/c1-10(2)16(23)6-12-5-11(3-4-15(12)22)14-9-26-18-8-13(21)7-17(24)19(18)20(14)25/h3-5,7-9,16,21-24H,1,6H2,2H3
InChIKeyUGBJBPPUHGPDNB-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.06
Rot. Bonds4

About 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one

5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one (PubChem CID 11013649) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
PubChem CID11013649
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
SMILESC=C(C)C(O)Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C20H18O6/c1-10(2)16(23)6-12-5-11(3-4-15(12)22)14-9-26-18-8-13(21)7-17(24)19(18)20(14)25/h3-5,7-9,16,21-24H,1,6H2,2H3
InChIKeyUGBJBPPUHGPDNB-UHFFFAOYSA-N
XLogP3.06
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
CID 162915472
CID 66722646
CID 66722646
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 90876444
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-6-(3-methylbut-3-enyl)chromen-4-one
CID 156697740
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
CID 143775868
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 131738913
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 161247477
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)
CID 139061674
3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde
CID 141110262
7-(difluoromethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 25061265

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one (CID 11013649) is 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one is C=C(C)C(O)Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O.
What is the InChIKey of 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one?
The InChIKey is UGBJBPPUHGPDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-10(2)16(23)6-12-5-11(3-4-15(12)22)14-9-26-18-8-13(21)7-17(24)19(18)20(14)25/h3-5,7-9,16,21-24H,1,6H2,2H3.
What are the key properties of 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one?
5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one has a molecular weight of 354.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one is sourced from PubChem (CID 11013649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).