2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one

C17H16O8 — CID 166704137

IUPAC2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(OC)c1)C(O)C2=O
InChIInChI=1S/C17H16O8/c1-23-8-5-9(18)13-11(6-8)25-17(16(22)15(13)21)7-3-10(19)14(20)12(4-7)24-2/h3-6,16-20,22H,1-2H3
InChIKeyGOSAYAAUNNWQML-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.50
Rot. Bonds3

About 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one

2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (PubChem CID 166704137) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID166704137
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(OC)c1)C(O)C2=O
InChIInChI=1S/C17H16O8/c1-23-8-5-9(18)13-11(6-8)25-17(16(22)15(13)21)7-3-10(19)14(20)12(4-7)24-2/h3-6,16-20,22H,1-2H3
InChIKeyGOSAYAAUNNWQML-UHFFFAOYSA-N
XLogP1.50
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.50
H-Bond Donors ≤ 54
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

(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 154496184
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10403456
[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate
CID 162856959
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
(2R)-3,5-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-methoxy-2,3-dihydrochromen-4-one
CID 145053407
(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 71524029
3,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 141131707
2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162955463
(2S,3S)-2-[3-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-4,5-dihydroxyphenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162922180
3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 14707089
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (CID 166704137) is 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one is COc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(OC)c1)C(O)C2=O.
What is the InChIKey of 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is GOSAYAAUNNWQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c1-23-8-5-9(18)13-11(6-8)25-17(16(22)15(13)21)7-3-10(19)14(20)12(4-7)24-2/h3-6,16-20,22H,1-2H3.
What are the key properties of 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one?
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 348.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 166704137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).