5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C29H34O18 — CID 162966343

IUPAC5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)32)24-27(47-29-23(40)21(38)18(35)15(8-31)45-29)19(36)16-11(33)6-13(25(42-2)26(16)46-24)43-28-22(39)20(37)17(34)14(7-30)44-28/h3-6,14-15,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18-,20+,21+,22+,23-,28-,29+/m1/s1
InChIKeyONQXOUJKDHFADF-WZDYSZMRSA-N
MW670.57 g/mol
LogP-2.75
Rot. Bonds9

About 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162966343) has the molecular formula C29H34O18 and a molecular weight of 670.57 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID162966343
Molecular FormulaC29H34O18
Molecular Weight670.57 g/mol
Exact Mass670.17
IUPAC Name5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)32)24-27(47-29-23(40)21(38)18(35)15(8-31)45-29)19(36)16-11(33)6-13(25(42-2)26(16)46-24)43-28-22(39)20(37)17(34)14(7-30)44-28/h3-6,14-15,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18-,20+,21+,22+,23-,28-,29+/m1/s1
InChIKeyONQXOUJKDHFADF-WZDYSZMRSA-N
XLogP-2.75
TPSA287.89 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.57
LogP ≤ 5-2.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 53230977
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162855553
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13344657
3,5-dihydroxy-8-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163022864
5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162993496
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 14375134
3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 59848189
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
5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6S)-3,5,6-trihydroxy-4-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162817296

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162966343) is 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is ONQXOUJKDHFADF-WZDYSZMRSA-N. The full InChI is InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)32)24-27(47-29-23(40)21(38)18(35)15(8-31)45-29)19(36)16-11(33)6-13(25(42-2)26(16)46-24)43-28-22(39)20(37)17(34)14(7-30)44-28/h3-6,14-15,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18-,20+,21+,22+,23-,28-,29+/m1/s1.
What are the key properties of 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 670.57 g/mol, XLogP of -2.75, 9 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162966343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).