[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate

C28H24O12 — CID 11432851

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 11432851) has the molecular formula C28H24O12 and a molecular weight of 552.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 11432851
• Molecular Formula: C28H24O12
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.13
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate
• SMILES: O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O
• InChI: InChI=1S/C28H24O12/c29-11-19-24(35)26(37)28(40-20(33)7-6-12-4-2-1-3-5-12)27(39-19)21-16(32)10-18-22(25(21)36)23(34)13-8-14(30)15(31)9-17(13)38-18/h1-10,19,24,26-32,35-37H,11H2/b7-6+/t19-,24-,26+,27+,28-/m1/s1
• InChIKey: WSTDGCUXRJQNCC-WLAZBUHESA-N
• XLogP: 1.55
• TPSA: 207.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate (CID 11432851) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is WSTDGCUXRJQNCC-WLAZBUHESA-N. The full InChI is InChI=1S/C28H24O12/c29-11-19-24(35)26(37)28(40-20(33)7-6-12-4-2-1-3-5-12)27(39-19)21-16(32)10-18-22(25(21)36)23(34)13-8-14(30)15(31)9-17(13)38-18/h1-10,19,24,26-32,35-37H,11H2/b7-6+/t19-,24-,26+,27+,28-/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 552.49 g/mol, XLogP of 1.55, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11432851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).