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

C34H42O21 — CID 162817296

About 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

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 (PubChem CID 162817296) has the molecular formula C34H42O21 and a molecular weight of 786.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162817296
• Molecular Formula: C34H42O21
• Molecular Weight: 786.69 g/mol
• Exact Mass: 786.22
• IUPAC Name: 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
• SMILES: COc1c(O[C@@H]2O[C@H](O)[C@@H](O)C(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc(O)c2c(=O)c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
• InChI: InChI=1S/C34H42O21/c1-10-18(38)23(43)25(45)32(50-10)49-9-13-19(39)31(47)55-33(20(13)40)51-15-7-14(37)17-22(42)30(54-34-26(46)24(44)21(41)16(8-35)52-34)27(53-29(17)28(15)48-2)11-3-5-12(36)6-4-11/h3-7,10,13,16,18-21,23-26,31-41,43-47H,8-9H2,1-2H3/t10-,13?,16+,18-,19-,20+,21+,23+,24-,25+,26+,31-,32+,33+,34?/m0/s1
• InChIKey: WAYHGOVIRBUTLE-IWDMCCBXSA-N
• XLogP: -3.71
• TPSA: 337.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.69
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1c(O[C@@H]2O[C@H](O)[C@@H](O)C(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc(O)c2c(=O)c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12.

What is the InChIKey of 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?

The InChIKey is WAYHGOVIRBUTLE-IWDMCCBXSA-N. The full InChI is InChI=1S/C34H42O21/c1-10-18(38)23(43)25(45)32(50-10)49-9-13-19(39)31(47)55-33(20(13)40)51-15-7-14(37)17-22(42)30(54-34-26(46)24(44)21(41)16(8-35)52-34)27(53-29(17)28(15)48-2)11-3-5-12(36)6-4-11/h3-7,10,13,16,18-21,23-26,31-41,43-47H,8-9H2,1-2H3/t10-,13?,16+,18-,19-,20+,21+,23+,24-,25+,26+,31-,32+,33+,34?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 786.69 g/mol, XLogP of -3.71, 10 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162817296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).