2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C21H22O9 — CID 166663327

IUPAC2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3CC(O)CC(CO)O3)cc(O)c21
InChIInChI=1S/C21H22O9/c22-9-13-4-11(23)5-20(29-13)28-12-6-16(26)21-17(27)8-18(30-19(21)7-12)10-1-2-14(24)15(25)3-10/h1-3,6-7,11,13,18,20,22-26H,4-5,8-9H2
InChIKeyJUWMWEKVLATWEX-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.75
Rot. Bonds4

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 166663327) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID166663327
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3CC(O)CC(CO)O3)cc(O)c21
InChIInChI=1S/C21H22O9/c22-9-13-4-11(23)5-20(29-13)28-12-6-16(26)21-17(27)8-18(30-19(21)7-12)10-1-2-14(24)15(25)3-10/h1-3,6-7,11,13,18,20,22-26H,4-5,8-9H2
InChIKeyJUWMWEKVLATWEX-UHFFFAOYSA-N
XLogP1.75
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 166662191
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one
CID 163033630
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 5319853
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 51521813
2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one
CID 162834197
(2S)-7-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 124809267
(2R)-7-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 162980325
7-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 171363756
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one
CID 163011942
methyl (2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163062613
[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162884837
[(3S,4S,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 42607989

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 166663327) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3CC(O)CC(CO)O3)cc(O)c21.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The InChIKey is JUWMWEKVLATWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O9/c22-9-13-4-11(23)5-20(29-13)28-12-6-16(26)21-17(27)8-18(30-19(21)7-12)10-1-2-14(24)15(25)3-10/h1-3,6-7,11,13,18,20,22-26H,4-5,8-9H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 418.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 166663327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).