7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C33H40O18 — CID 162976832

About 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 162976832) has the molecular formula C33H40O18 and a molecular weight of 724.66 g/mol. Its IUPAC name is 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• PubChem CID: 162976832
• Molecular Formula: C33H40O18
• Molecular Weight: 724.66 g/mol
• Exact Mass: 724.22
• IUPAC Name: 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](Oc3cc(O)c4c(=O)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)c(-c5ccc(O)cc5)oc4c3)O[C@@H](C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H40O18/c1-10-19(36)23(40)25(42)31(45-10)50-29-21(38)12(3)47-33(27(29)44)48-15-8-16(35)18-17(9-15)49-28(13-4-6-14(34)7-5-13)30(22(18)39)51-32-26(43)24(41)20(37)11(2)46-32/h4-12,19-21,23-27,29,31-38,40-44H,1-3H3/t10-,11-,12-,19-,20-,21-,23+,24+,25+,26-,27-,29+,31+,32-,33+/m0/s1
• InChIKey: ASFUNTSRXXIFMM-FZBHPNQRSA-N
• XLogP: -1.86
• TPSA: 287.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.66
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The IUPAC name of 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 162976832) is 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The canonical SMILES for 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](Oc3cc(O)c4c(=O)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)c(-c5ccc(O)cc5)oc4c3)O[C@@H](C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The InChIKey is ASFUNTSRXXIFMM-FZBHPNQRSA-N. The full InChI is InChI=1S/C33H40O18/c1-10-19(36)23(40)25(42)31(45-10)50-29-21(38)12(3)47-33(27(29)44)48-15-8-16(35)18-17(9-15)49-28(13-4-6-14(34)7-5-13)30(22(18)39)51-32-26(43)24(41)20(37)11(2)46-32/h4-12,19-21,23-27,29,31-38,40-44H,1-3H3/t10-,11-,12-,19-,20-,21-,23+,24+,25+,26-,27-,29+,31+,32-,33+/m0/s1.

What are the key properties of 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 724.66 g/mol, XLogP of -1.86, 7 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162976832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).