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

C30H26O14 — CID 163016549

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

[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate (PubChem CID 163016549) has the molecular formula C30H26O14 and a molecular weight of 610.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163016549
• Molecular Formula: C30H26O14
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.13
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1cccc(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@@H]1CO
• InChI: InChI=1S/C30H26O14/c31-12-21-28(43-22(37)7-4-13-2-1-3-15(32)8-13)25(39)26(40)30(42-21)44-29-24(38)23-19(36)10-16(33)11-20(23)41-27(29)14-5-6-17(34)18(35)9-14/h1-11,21,25-26,28,30-36,39-40H,12H2/t21-,25-,26-,28-,30-/m1/s1
• InChIKey: GITHSGZJYLQJJU-VDCJZLFTSA-N
• XLogP: 1.43
• TPSA: 236.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate (CID 163016549) is [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1cccc(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@@H]1CO.

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

The InChIKey is GITHSGZJYLQJJU-VDCJZLFTSA-N. The full InChI is InChI=1S/C30H26O14/c31-12-21-28(43-22(37)7-4-13-2-1-3-15(32)8-13)25(39)26(40)30(42-21)44-29-24(38)23-19(36)10-16(33)11-20(23)41-27(29)14-5-6-17(34)18(35)9-14/h1-11,21,25-26,28,30-36,39-40H,12H2/t21-,25-,26-,28-,30-/m1/s1.

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

[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate has a molecular weight of 610.52 g/mol, XLogP of 1.43, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163016549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).