[1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate

C45H46O16 — CID 162850005

About [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate

[1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate (PubChem CID 162850005) has the molecular formula C45H46O16 and a molecular weight of 842.85 g/mol. Its IUPAC name is [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate
• PubChem CID: 162850005
• Molecular Formula: C45H46O16
• Molecular Weight: 842.85 g/mol
• Exact Mass: 842.28
• IUPAC Name: [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CC(O)CCCO)c1)C(=O)c1cc(OC3OC(C)C(O)C(O)(O)C3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O
• InChI: InChI=1S/C45H46O16/c1-22-42(55)45(57,58)43(56)44(59-22)61-35-18-32-38(39(52)31(35)16-26-8-4-9-27(19-47)33(26)21-49)41(54)36-28(20-48)17-34(60-23(2)50)30(37(36)40(32)53)12-11-24-6-3-7-25(14-24)15-29(51)10-5-13-46/h3-4,6-9,11-12,14,17-18,21-22,29,42-44,46-48,51-52,55-58H,5,10,13,15-16,19-20H2,1-2H3
• InChIKey: QRDIOTIVTNUHAJ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 278.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.85
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?

The IUPAC name of [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate (CID 162850005) is [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate.

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

The canonical SMILES for [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1C=Cc1cccc(CC(O)CCCO)c1)C(=O)c1cc(OC3OC(C)C(O)C(O)(O)C3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O.

What is the InChIKey of [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate?

The InChIKey is QRDIOTIVTNUHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46O16/c1-22-42(55)45(57,58)43(56)44(59-22)61-35-18-32-38(39(52)31(35)16-26-8-4-9-27(19-47)33(26)21-49)41(54)36-28(20-48)17-34(60-23(2)50)30(37(36)40(32)53)12-11-24-6-3-7-25(14-24)15-29(51)10-5-13-46/h3-4,6-9,11-12,14,17-18,21-22,29,42-44,46-48,51-52,55-58H,5,10,13,15-16,19-20H2,1-2H3.

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

[1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate has a molecular weight of 842.85 g/mol, XLogP of 1.85, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[3-(2,5-dihydroxypentyl)phenyl]ethenyl]-6-[[2-formyl-3-(hydroxymethyl)phenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-7-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162850005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).