7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one

C21H20O7 — CID 163137067

IUPAC7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one
SMILESCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)CC(O)C1O
InChIInChI=1S/C21H20O7/c1-11-20(24)17(23)9-19(27-11)28-14-6-7-15-18(8-14)26-10-16(21(15)25)12-2-4-13(22)5-3-12/h2-8,10-11,17,19-20,22-24H,9H2,1H3
InChIKeyIJFAWAIJDFHSKQ-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.40
Rot. Bonds3

About 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one

7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one (PubChem CID 163137067) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one
PubChem CID163137067
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one
SMILESCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)CC(O)C1O
InChIInChI=1S/C21H20O7/c1-11-20(24)17(23)9-19(27-11)28-14-6-7-15-18(8-14)26-10-16(21(15)25)12-2-4-13(22)5-3-12/h2-8,10-11,17,19-20,22-24H,9H2,1H3
InChIKeyIJFAWAIJDFHSKQ-UHFFFAOYSA-N
XLogP2.40
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid
CID 87127366
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 15098240
7-hydroxy-3-[4-hydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
CID 163056951
7-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 102478066
7-[(2S,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
CID 6325060
3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
CID 162818894
3-(4-methoxyphenyl)-7-(3,4,5,6-tetrahydroxyoxan-2-yl)oxychromen-4-one
CID 162818892
(2S,3S,4S,5R)-6-[4-[7-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91574164
Daidzein 7-Sulfate Potassium Salt
CID 169436996
3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
CID 163086179
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one (CID 163137067) is 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one is CC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)CC(O)C1O.
What is the InChIKey of 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is IJFAWAIJDFHSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-11-20(24)17(23)9-19(27-11)28-14-6-7-15-18(8-14)26-10-16(21(15)25)12-2-4-13(22)5-3-12/h2-8,10-11,17,19-20,22-24H,9H2,1H3.
What are the key properties of 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one?
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 384.38 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 163137067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).