5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C23H24O12 — CID 162848548

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O
InChIInChI=1S/C23H24O12/c1-31-21-12(34-23-19(30)18(29)15(26)13(8-24)35-23)7-11-14(16(21)27)17(28)22(32-2)20(33-11)9-3-5-10(25)6-4-9/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15-,18-,19-,23-/m0/s1
InChIKeySIQVIGJQJNKSDU-VISMIIKISA-N
MW492.43 g/mol
LogP0.07
Rot. Bonds6

About 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162848548) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID162848548
Molecular FormulaC23H24O12
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O
InChIInChI=1S/C23H24O12/c1-31-21-12(34-23-19(30)18(29)15(26)13(8-24)35-23)7-11-14(16(21)27)17(28)22(32-2)20(33-11)9-3-5-10(25)6-4-9/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15-,18-,19-,23-/m0/s1
InChIKeySIQVIGJQJNKSDU-VISMIIKISA-N
XLogP0.07
TPSA188.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.43
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 74978445
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90657483
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 123932777
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035311
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162956924
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978483
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 129359888
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163053098
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162915074
5-hydroxy-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one
CID 162863079
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
CID 102158636
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162943322

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162848548) is 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is SIQVIGJQJNKSDU-VISMIIKISA-N. The full InChI is InChI=1S/C23H24O12/c1-31-21-12(34-23-19(30)18(29)15(26)13(8-24)35-23)7-11-14(16(21)27)17(28)22(32-2)20(33-11)9-3-5-10(25)6-4-9/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15-,18-,19-,23-/m0/s1.
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 492.43 g/mol, XLogP of 0.07, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162848548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).