[6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

C36H36O10 — CID 162834314

About [6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

[6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162834314) has the molecular formula C36H36O10 and a molecular weight of 628.67 g/mol. Its IUPAC name is [6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162834314
• Molecular Formula: C36H36O10
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.23
• IUPAC Name: [6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c(O)c1C2=O
• InChI: InChI=1S/C36H36O10/c1-18-30(38)34(42)35(43)36(44-18)46-26-17-24-29(33(41)27(26)21-11-7-4-8-12-21)31(39)23-15-16-25(45-19(2)37)22(28(23)32(24)40)14-13-20-9-5-3-6-10-20/h3,5-6,9-10,13-18,21,30,34-36,38,41-43H,4,7-8,11-12H2,1-2H3/b14-13+/t18-,30+,34+,35+,36+/m0/s1
• InChIKey: IDNPPIPFPZALCT-CASJBDPCSA-N
• XLogP: 4.52
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162834314) is [6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

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

The canonical SMILES for [6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c(O)c1C2=O.

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

The InChIKey is IDNPPIPFPZALCT-CASJBDPCSA-N. The full InChI is InChI=1S/C36H36O10/c1-18-30(38)34(42)35(43)36(44-18)46-26-17-24-29(33(41)27(26)21-11-7-4-8-12-21)31(39)23-15-16-25(45-19(2)37)22(28(23)32(24)40)14-13-20-9-5-3-6-10-20/h3,5-6,9-10,13-18,21,30,34-36,38,41-43H,4,7-8,11-12H2,1-2H3/b14-13+/t18-,30+,34+,35+,36+/m0/s1.

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

[6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 628.67 g/mol, XLogP of 4.52, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-cyclohexyl-5-hydroxy-9,10-dioxo-1-[(E)-2-phenylethenyl]-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162834314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).