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

C22H24O11 — CID 162997489

IUPAC3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(OC2OC(CO)C(O)C(O)C2O)cc2c1C(=O)C(O)C(c1ccc(O)cc1)O2
InChIInChI=1S/C22H24O11/c1-30-12-6-11(31-22-20(29)18(27)16(25)14(8-23)33-22)7-13-15(12)17(26)19(28)21(32-13)9-2-4-10(24)5-3-9/h2-7,14,16,18-25,27-29H,8H2,1H3
InChIKeyWUSVYBFYIZNCHQ-UHFFFAOYSA-N
MW464.42 g/mol
LogP-0.74
Rot. Bonds5

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

3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 162997489) has the molecular formula C22H24O11 and a molecular weight of 464.42 g/mol. Its IUPAC name is 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID162997489
Molecular FormulaC22H24O11
Molecular Weight464.42 g/mol
Exact Mass464.13
IUPAC Name3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(OC2OC(CO)C(O)C(O)C2O)cc2c1C(=O)C(O)C(c1ccc(O)cc1)O2
InChIInChI=1S/C22H24O11/c1-30-12-6-11(31-22-20(29)18(27)16(25)14(8-23)33-22)7-13-15(12)17(26)19(28)21(32-13)9-2-4-10(24)5-3-9/h2-7,14,16,18-25,27-29H,8H2,1H3
InChIKeyWUSVYBFYIZNCHQ-UHFFFAOYSA-N
XLogP-0.74
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.42
LogP ≤ 5-0.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162967577
3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162967574
(2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 163033745
3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163077044
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 102036601
5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 14633229
(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
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163071609
(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162984112
2-(4-hydroxyphenyl)-5,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
CID 42607912
(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 124903924

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The IUPAC name of 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 162997489) is 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is COc1cc(OC2OC(CO)C(O)C(O)C2O)cc2c1C(=O)C(O)C(c1ccc(O)cc1)O2.
What is the InChIKey of 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The InChIKey is WUSVYBFYIZNCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O11/c1-30-12-6-11(31-22-20(29)18(27)16(25)14(8-23)33-22)7-13-15(12)17(26)19(28)21(32-13)9-2-4-10(24)5-3-9/h2-7,14,16,18-25,27-29H,8H2,1H3.
What are the key properties of 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 464.42 g/mol, XLogP of -0.74, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162997489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).