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

C27H30O14 — CID 162948890

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

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one (PubChem CID 162948890) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
• PubChem CID: 162948890
• Molecular Formula: C27H30O14
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.16
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
• SMILES: C[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22-,23-,26-,27-/m1/s1
• InChIKey: PUPKKEQDLNREIM-SHMYJXEMSA-N
• XLogP: -0.72
• TPSA: 228.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one (CID 162948890) is 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one.

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

The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one is C[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is PUPKKEQDLNREIM-SHMYJXEMSA-N. The full InChI is InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22-,23-,26-,27-/m1/s1.

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

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one has a molecular weight of 578.52 g/mol, XLogP of -0.72, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one is sourced from PubChem (CID 162948890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).