1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione

C33H34O9 — CID 163099330

About 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione

1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163099330) has the molecular formula C33H34O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 163099330
• Molecular Formula: C33H34O9
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.22
• IUPAC Name: 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: O=C1c2ccccc2C(=O)c2c(O)c(O[C@H]3O[C@@H](C4(O)CCCCC4)[C@H](O)[C@@H](O)[C@@H]3O)cc(CCc3ccccc3)c21
• InChI: InChI=1S/C33H34O9/c34-25-20-11-5-6-12-21(20)26(35)24-23(25)19(14-13-18-9-3-1-4-10-18)17-22(27(24)36)41-32-30(39)28(37)29(38)31(42-32)33(40)15-7-2-8-16-33/h1,3-6,9-12,17,28-32,36-40H,2,7-8,13-16H2/t28-,29-,30+,31-,32+/m1/s1
• InChIKey: MMOGCQMTKLDVCL-VJLURNNQSA-N
• XLogP: 2.83
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 163099330) is 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione.

What is the SMILES notation for 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione?

The canonical SMILES for 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O)c(O[C@H]3O[C@@H](C4(O)CCCCC4)[C@H](O)[C@@H](O)[C@@H]3O)cc(CCc3ccccc3)c21.

What is the InChIKey of 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione?

The InChIKey is MMOGCQMTKLDVCL-VJLURNNQSA-N. The full InChI is InChI=1S/C33H34O9/c34-25-20-11-5-6-12-21(20)26(35)24-23(25)19(14-13-18-9-3-1-4-10-18)17-22(27(24)36)41-32-30(39)28(37)29(38)31(42-32)33(40)15-7-2-8-16-33/h1,3-6,9-12,17,28-32,36-40H,2,7-8,13-16H2/t28-,29-,30+,31-,32+/m1/s1.

What are the key properties of 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione?

1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 574.63 g/mol, XLogP of 2.83, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163099330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).