7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one

C21H20O9 — CID 72615939

IUPAC7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one
SMILESCC(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C1O
InChIInChI=1S/C21H20O9/c1-9(22)20-18(26)19(27)21(30-20)29-14-8-13-15(17(25)16(14)24)11(23)7-12(28-13)10-5-3-2-4-6-10/h2-9,18-22,24-27H,1H3
InChIKeyXHQNBUMWFVBMCJ-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.08
Rot. Bonds4

About 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one

7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one (PubChem CID 72615939) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one
PubChem CID72615939
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one
SMILESCC(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C1O
InChIInChI=1S/C21H20O9/c1-9(22)20-18(26)19(27)21(30-20)29-14-8-13-15(17(25)16(14)24)11(23)7-12(28-13)10-5-3-2-4-6-10/h2-9,18-22,24-27H,1H3
InChIKeyXHQNBUMWFVBMCJ-UHFFFAOYSA-N
XLogP1.08
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.08
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'}

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Related Compounds

(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228
5,6-dihydroxy-2-phenyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 22855482
5,6-dihydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 623002
methyl 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690
disodium;cobalt(2+);bis((2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid);octahydrate
CID 76902734
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
7-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one
CID 101234941
6-hydroxy-5-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 10321335
(2S,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 155277019
(2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130323940
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11762528
tert-butyl (2R)-2-[[(2R)-2-[[(2R,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate
CID 124894275

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one?
The IUPAC name of 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one (CID 72615939) is 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one is CC(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C1O.
What is the InChIKey of 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one?
The InChIKey is XHQNBUMWFVBMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-9(22)20-18(26)19(27)21(30-20)29-14-8-13-15(17(25)16(14)24)11(23)7-12(28-13)10-5-3-2-4-6-10/h2-9,18-22,24-27H,1H3.
What are the key properties of 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one?
7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one has a molecular weight of 416.38 g/mol, XLogP of 1.08, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 72615939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).