2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid

C32H36O20 — CID 101441931

About 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid

2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid (PubChem CID 101441931) has the molecular formula C32H36O20 and a molecular weight of 740.62 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid
• PubChem CID: 101441931
• Molecular Formula: C32H36O20
• Molecular Weight: 740.62 g/mol
• Exact Mass: 740.18
• IUPAC Name: 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid
• SMILES: COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)CC(O)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C32H36O20/c1-10-21(37)24(40)26(42)31(48-10)49-12-6-14(34)20-17(7-12)50-28(11-3-4-13(33)16(5-11)46-2)29(23(20)39)52-32-27(43)25(41)22(38)18(51-32)9-47-19(36)8-15(35)30(44)45/h3-7,10,15,18,21-22,24-27,31-35,37-38,40-43H,8-9H2,1-2H3,(H,44,45)/t10-,15?,18+,21-,22+,24+,25-,26+,27+,31-,32-/m0/s1
• InChIKey: NWMOMDRQHDMTDC-AECDRCQRSA-N
• XLogP: -2.35
• TPSA: 322.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.62
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid?

The IUPAC name of 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid (CID 101441931) is 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid.

What is the SMILES notation for 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid?

The canonical SMILES for 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid is COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)CC(O)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.

What is the InChIKey of 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid?

The InChIKey is NWMOMDRQHDMTDC-AECDRCQRSA-N. The full InChI is InChI=1S/C32H36O20/c1-10-21(37)24(40)26(42)31(48-10)49-12-6-14(34)20-17(7-12)50-28(11-3-4-13(33)16(5-11)46-2)29(23(20)39)52-32-27(43)25(41)22(38)18(51-32)9-47-19(36)8-15(35)30(44)45/h3-7,10,15,18,21-22,24-27,31-35,37-38,40-43H,8-9H2,1-2H3,(H,44,45)/t10-,15?,18+,21-,22+,24+,25-,26+,27+,31-,32-/m0/s1.

What are the key properties of 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid?

2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid has a molecular weight of 740.62 g/mol, XLogP of -2.35, 11 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid is sourced from PubChem (CID 101441931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).