[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C30H26O13 — CID 162892719

About [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162892719) has the molecular formula C30H26O13 and a molecular weight of 594.53 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162892719
• Molecular Formula: C30H26O13
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.14
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2/t24-,27-,28-,29+,30-/m1/s1
• InChIKey: GKSHQQDCYIESFY-FGAHVZBVSA-N
• XLogP: 1.73
• TPSA: 216.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162892719) is [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is GKSHQQDCYIESFY-FGAHVZBVSA-N. The full InChI is InChI=1S/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2/t24-,27-,28-,29+,30-/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 594.53 g/mol, XLogP of 1.73, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162892719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).