3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one

C22H24O8 — CID 10573935

IUPAC3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(O)c(CCC(C)CO)c3)c(O)c(=O)c2c1OC
InChIInChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-19(27)18(26)17-16(30-20)9-15(25)21(28-2)22(17)29-3/h6-9,11,23-25,27H,4-5,10H2,1-3H3
InChIKeyQKQBCMSTNUQLPW-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.15
Rot. Bonds7

About 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one

3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one (PubChem CID 10573935) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one.

Molecular Properties

Compound Name3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one
PubChem CID10573935
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(O)c(CCC(C)CO)c3)c(O)c(=O)c2c1OC
InChIInChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-19(27)18(26)17-16(30-20)9-15(25)21(28-2)22(17)29-3/h6-9,11,23-25,27H,4-5,10H2,1-3H3
InChIKeyQKQBCMSTNUQLPW-UHFFFAOYSA-N
XLogP3.15
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate
CID 11169521
3,7-dihydroxy-2-[3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-5,6-dimethoxychromen-4-one
CID 10410309
[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 131835076
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 5317287
5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one
CID 163023602
[4-[5-[3,5-dihydroxy-6-methoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-methoxyphenyl]-2-methylbutyl] acetate
CID 11758576
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-iodo-6-methoxychromen-4-one
CID 167110086
5,7-dihydroxy-2-[3-(4-hydroxy-3-methylbut-2-enyl)-4-methoxyphenyl]-3,6-dimethoxychromen-4-one
CID 162906111
2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-3,5,7-trihydroxy-6-methoxychromen-4-one
CID 46700870
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one
CID 68830960
7-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,6-trimethoxychromen-4-one
CID 5316815
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58667503

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one?
The IUPAC name of 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one (CID 10573935) is 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one.
What is the SMILES notation for 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one?
The canonical SMILES for 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one is COc1c(O)cc2oc(-c3ccc(O)c(CCC(C)CO)c3)c(O)c(=O)c2c1OC.
What is the InChIKey of 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one?
The InChIKey is QKQBCMSTNUQLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-19(27)18(26)17-16(30-20)9-15(25)21(28-2)22(17)29-3/h6-9,11,23-25,27H,4-5,10H2,1-3H3.
What are the key properties of 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one?
3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one has a molecular weight of 416.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxychromen-4-one is sourced from PubChem (CID 10573935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).