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

C27H30O14 — CID 162864220

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

3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (PubChem CID 162864220) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• PubChem CID: 162864220
• Molecular Formula: C27H30O14
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.16
• IUPAC Name: 3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• SMILES: COc1cc(-c2oc3cc(O)ccc3c(=O)c2O[C@H]2OC[C@@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C27H30O14/c1-10-18(31)20(33)21(34)27(38-10)40-24-15(30)9-37-26(22(24)35)41-25-19(32)13-5-4-12(28)8-16(13)39-23(25)11-3-6-14(29)17(7-11)36-2/h3-8,10,15,18,20-22,24,26-31,33-35H,9H2,1-2H3/t10-,15-,18-,20+,21+,22+,24-,26-,27-/m1/s1
• InChIKey: KZWTWJUDNUMDPQ-FIEZUJDJSA-N
• XLogP: -0.45
• TPSA: 217.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (CID 162864220) is 3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

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

The canonical SMILES for 3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is COc1cc(-c2oc3cc(O)ccc3c(=O)c2O[C@H]2OC[C@@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)ccc1O.

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

The InChIKey is KZWTWJUDNUMDPQ-FIEZUJDJSA-N. The full InChI is InChI=1S/C27H30O14/c1-10-18(31)20(33)21(34)27(38-10)40-24-15(30)9-37-26(22(24)35)41-25-19(32)13-5-4-12(28)8-16(13)39-23(25)11-3-6-14(29)17(7-11)36-2/h3-8,10,15,18,20-22,24,26-31,33-35H,9H2,1-2H3/t10-,15-,18-,20+,21+,22+,24-,26-,27-/m1/s1.

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

3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one has a molecular weight of 578.52 g/mol, XLogP of -0.45, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 162864220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).