[5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

C34H34O12 — CID 162835627

About [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

[5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162835627) has the molecular formula C34H34O12 and a molecular weight of 634.63 g/mol. Its IUPAC name is [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162835627
• Molecular Formula: C34H34O12
• Molecular Weight: 634.63 g/mol
• Exact Mass: 634.21
• IUPAC Name: [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O
• InChI: InChI=1S/C34H34O12/c1-15-23(46-34-33(43)32(42)29(39)16(2)44-34)13-22-27(28(15)38)31(41)25-20(14-36)12-24(45-17(3)37)21(26(25)30(22)40)8-7-18-5-4-6-19(11-18)9-10-35/h4-8,11-13,16,29,32-36,38-39,42-43H,9-10,14H2,1-3H3/b8-7+/t16-,29+,32+,33+,34+/m0/s1
• InChIKey: GKWMEQQNLQKTNT-LKEOIBOOSA-N
• XLogP: 1.81
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162835627) is [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

What is the SMILES notation for [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O.

What is the InChIKey of [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The InChIKey is GKWMEQQNLQKTNT-LKEOIBOOSA-N. The full InChI is InChI=1S/C34H34O12/c1-15-23(46-34-33(43)32(42)29(39)16(2)44-34)13-22-27(28(15)38)31(41)25-20(14-36)12-24(45-17(3)37)21(26(25)30(22)40)8-7-18-5-4-6-19(11-18)9-10-35/h4-8,11-13,16,29,32-36,38-39,42-43H,9-10,14H2,1-3H3/b8-7+/t16-,29+,32+,33+,34+/m0/s1.

What are the key properties of [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

[5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 634.63 g/mol, XLogP of 1.81, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162835627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).