(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C28H33O14+ — CID 102147885

About (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 102147885) has the molecular formula C28H33O14+ and a molecular weight of 593.56 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 102147885
• Molecular Formula: C28H33O14+
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.19
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C28H32O14/c1-10-20(32)22(34)24(36)27(38-10)42-26-23(35)21(33)11(2)39-28(26)41-19-9-14-16(31)7-13(29)8-17(14)40-25(19)12-4-5-15(30)18(6-12)37-3/h4-11,20-24,26-28,32-36H,1-3H3,(H2-,29,30,31)/p+1/t10-,11-,20-,21-,22+,23+,24+,26+,27-,28-/m0/s1
• InChIKey: GWNUBBLUAUTEOZ-AOSLFCDTSA-O
• XLogP: 0.56
• TPSA: 219.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 102147885) is (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is GWNUBBLUAUTEOZ-AOSLFCDTSA-O. The full InChI is InChI=1S/C28H32O14/c1-10-20(32)22(34)24(36)27(38-10)42-26-23(35)21(33)11(2)39-28(26)41-19-9-14-16(31)7-13(29)8-17(14)40-25(19)12-4-5-15(30)18(6-12)37-3/h4-11,20-24,26-28,32-36H,1-3H3,(H2-,29,30,31)/p+1/t10-,11-,20-,21-,22+,23+,24+,26+,27-,28-/m0/s1.

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

(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 593.56 g/mol, XLogP of 0.56, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 102147885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).