1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

C21H20O10 — CID 59121626

About 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 59121626) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 59121626
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.11
• IUPAC Name: 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: Cc1cc2c(c(O)c1O[C@H]1OC(CO)[C@@H](O)C(O)C1O)C(=O)c1c(O)cccc1C2=O
• InChI: InChI=1S/C21H20O10/c1-7-5-9-13(16(26)12-8(14(9)24)3-2-4-10(12)23)17(27)20(7)31-21-19(29)18(28)15(25)11(6-22)30-21/h2-5,11,15,18-19,21-23,25,27-29H,6H2,1H3/t11?,15-,18?,19?,21-/m1/s1
• InChIKey: RTBZOGLICDUIKV-GGCRELHXSA-N
• XLogP: -0.64
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 59121626) is 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

What is the SMILES notation for 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

The canonical SMILES for 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is Cc1cc2c(c(O)c1O[C@H]1OC(CO)[C@@H](O)C(O)C1O)C(=O)c1c(O)cccc1C2=O.

What is the InChIKey of 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

The InChIKey is RTBZOGLICDUIKV-GGCRELHXSA-N. The full InChI is InChI=1S/C21H20O10/c1-7-5-9-13(16(26)12-8(14(9)24)3-2-4-10(12)23)17(27)20(7)31-21-19(29)18(28)15(25)11(6-22)30-21/h2-5,11,15,18-19,21-23,25,27-29H,6H2,1H3/t11?,15-,18?,19?,21-/m1/s1.

What are the key properties of 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 432.38 g/mol, XLogP of -0.64, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 59121626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).