3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one

C22H22O11 — CID 89113943

IUPAC3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one
SMILESCC1C(O)C(O)COC(Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc23)C1O
InChIInChI=1S/C22H22O11/c1-8-15(27)13(26)7-31-22(16(8)28)33-20-12(25)6-11(24)14-17(29)18(30)19(32-21(14)20)9-2-4-10(23)5-3-9/h2-6,8,13,15-16,22-28,30H,7H2,1H3
InChIKeyXEDJRMNQPANJFT-UHFFFAOYSA-N
MW462.41 g/mol
LogP0.74
Rot. Bonds3

About 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one (PubChem CID 89113943) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one
PubChem CID89113943
Molecular FormulaC22H22O11
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one
SMILESCC1C(O)C(O)COC(Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc23)C1O
InChIInChI=1S/C22H22O11/c1-8-15(27)13(26)7-31-22(16(8)28)33-20-12(25)6-11(24)14-17(29)18(30)19(32-21(14)20)9-2-4-10(23)5-3-9/h2-6,8,13,15-16,22-28,30H,7H2,1H3
InChIKeyXEDJRMNQPANJFT-UHFFFAOYSA-N
XLogP0.74
TPSA190.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.41
LogP ≤ 50.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5281620
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 52938939
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162993875
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 124870838
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 5491604
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74978534
3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 171666830
(3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122647604
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5490334
3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
CID 163067597
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(2-methylprop-1-enyl)chromen-4-one
CID 11645805
3,5,7-trihydroxy-8-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
CID 165142376

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one (CID 89113943) is 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one is CC1C(O)C(O)COC(Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc23)C1O.
What is the InChIKey of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one?
The InChIKey is XEDJRMNQPANJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O11/c1-8-15(27)13(26)7-31-22(16(8)28)33-20-12(25)6-11(24)14-17(29)18(30)19(32-21(14)20)9-2-4-10(23)5-3-9/h2-6,8,13,15-16,22-28,30H,7H2,1H3.
What are the key properties of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one?
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one has a molecular weight of 462.41 g/mol, XLogP of 0.74, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,5,6-trihydroxy-4-methyloxepan-2-yl)oxychromen-4-one is sourced from PubChem (CID 89113943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).