(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

C28H30O15 — CID 163166751

About (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 163166751) has the molecular formula C28H30O15 and a molecular weight of 606.53 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 163166751
• Molecular Formula: C28H30O15
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.16
• IUPAC Name: (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1
• InChI: InChI=1S/C28H30O15/c1-10-19(31)20(32)23(35)27(39-10)43-25-22(34)21(33)24(26(36)37)42-28(25)40-13-7-14(29)18-15(30)9-16(41-17(18)8-13)11-3-5-12(38-2)6-4-11/h3-10,19-25,27-29,31-35H,1-2H3,(H,36,37)/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
• InChIKey: TUDSTNCBSGYJRS-WHFRFUAWSA-N
• XLogP: -0.70
• TPSA: 235.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (CID 163166751) is (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1.

What is the InChIKey of (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is TUDSTNCBSGYJRS-WHFRFUAWSA-N. The full InChI is InChI=1S/C28H30O15/c1-10-19(31)20(32)23(35)27(39-10)43-25-22(34)21(33)24(26(36)37)42-28(25)40-13-7-14(29)18-15(30)9-16(41-17(18)8-13)11-3-5-12(38-2)6-4-11/h3-10,19-25,27-29,31-35H,1-2H3,(H,36,37)/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1.

What are the key properties of (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 606.53 g/mol, XLogP of -0.70, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163166751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).