5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C18H16O8 — CID 171457615

IUPAC5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCC(C)Oc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C18H16O8/c1-7(2)25-18-16(24)14-10(20)5-9(19)6-13(14)26-17(18)8-3-11(21)15(23)12(22)4-8/h3-7,19-23H,1-2H3
InChIKeyPTHPGYIPWITZNV-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.78
Rot. Bonds3

About 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 171457615) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID171457615
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCC(C)Oc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C18H16O8/c1-7(2)25-18-16(24)14-10(20)5-9(19)6-13(14)26-17(18)8-3-11(21)15(23)12(22)4-8/h3-7,19-23H,1-2H3
InChIKeyPTHPGYIPWITZNV-UHFFFAOYSA-N
XLogP2.78
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-propan-2-yloxychromen-4-one
CID 139505486
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
5,7-dihydroxy-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 142685868
4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
CID 90658078
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
5,7-dihydroxy-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162915546
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 5315127
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 14524430
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 12000607

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 171457615) is 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is CC(C)Oc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The InChIKey is PTHPGYIPWITZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8/c1-7(2)25-18-16(24)14-10(20)5-9(19)6-13(14)26-17(18)8-3-11(21)15(23)12(22)4-8/h3-7,19-23H,1-2H3.
What are the key properties of 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 360.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 171457615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).