(2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C33H42O19 — CID 163182829

About (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 163182829) has the molecular formula C33H42O19 and a molecular weight of 742.68 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163182829
• Molecular Formula: C33H42O19
• Molecular Weight: 742.68 g/mol
• Exact Mass: 742.23
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: COc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(48-11)47-10-21-24(40)26(42)30(52-32-27(43)23(39)17(37)9-46-32)33(51-21)50-20-8-14-16(36)6-13(34)7-18(14)49-29(20)12-3-4-15(35)19(5-12)45-2/h3-8,11,17,21-44H,9-10H2,1-2H3/t11-,17-,21+,22-,23-,24+,25+,26-,27-,28-,29?,30+,31+,32-,33+/m0/s1
• InChIKey: ZUOWEGBYGHJLQG-HBQCXQSASA-N
• XLogP: -2.58
• TPSA: 296.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.68
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 163182829) is (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is COc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)ccc1O.

What is the InChIKey of (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is ZUOWEGBYGHJLQG-HBQCXQSASA-N. The full InChI is InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(48-11)47-10-21-24(40)26(42)30(52-32-27(43)23(39)17(37)9-46-32)33(51-21)50-20-8-14-16(36)6-13(34)7-18(14)49-29(20)12-3-4-15(35)19(5-12)45-2/h3-8,11,17,21-44H,9-10H2,1-2H3/t11-,17-,21+,22-,23-,24+,25+,26-,27-,28-,29?,30+,31+,32-,33+/m0/s1.

What are the key properties of (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 742.68 g/mol, XLogP of -2.58, 9 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163182829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).