[(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate

C29H26O14 — CID 163040729

About [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate

[(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate (PubChem CID 163040729) has the molecular formula C29H26O14 and a molecular weight of 598.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate
• PubChem CID: 163040729
• Molecular Formula: C29H26O14
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.13
• IUPAC Name: [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate
• SMILES: COc1c(O)cc(C(=O)O[C@@H]2[C@H](O)[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](C)[C@H]2O)cc1O
• InChI: InChI=1S/C29H26O14/c1-11-21(35)26(42-28(38)13-7-17(33)25(39-2)18(34)8-13)23(37)29(40-11)43-27-22(36)20-16(32)9-15(31)10-19(20)41-24(27)12-3-5-14(30)6-4-12/h3-11,21,23,26,29-35,37H,1-2H3/t11-,21-,23+,26+,29-/m1/s1
• InChIKey: AYSKZHKNQWJAPA-YRQPNDLHSA-N
• XLogP: 2.07
• TPSA: 225.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate (CID 163040729) is [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate is COc1c(O)cc(C(=O)O[C@@H]2[C@H](O)[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](C)[C@H]2O)cc1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate?

The InChIKey is AYSKZHKNQWJAPA-YRQPNDLHSA-N. The full InChI is InChI=1S/C29H26O14/c1-11-21(35)26(42-28(38)13-7-17(33)25(39-2)18(34)8-13)23(37)29(40-11)43-27-22(36)20-16(32)9-15(31)10-19(20)41-24(27)12-3-5-14(30)6-4-12/h3-11,21,23,26,29-35,37H,1-2H3/t11-,21-,23+,26+,29-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate?

[(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate has a molecular weight of 598.51 g/mol, XLogP of 2.07, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate is sourced from PubChem (CID 163040729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).