(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

C21H22O10 — CID 163039401

About (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one (PubChem CID 163039401) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one.

Molecular Properties

• Compound Name: (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
• PubChem CID: 163039401
• Molecular Formula: C21H22O10
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12
• IUPAC Name: (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
• SMILES: O=C1c2c(O)cc(CO)cc2[C@@H]([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)C2O)c2c(O)ccc(O)c21
• InChI: InChI=1S/C21H22O10/c22-5-7-3-8-13(11(26)4-7)18(28)16-10(25)2-1-9(24)15(16)14(8)21-20(30)19(29)17(27)12(6-23)31-21/h1-4,12,14,17,19-27,29-30H,5-6H2/t12-,14-,17+,19-,20?,21+/m1/s1
• InChIKey: LJCDCYLYUCZUGL-JZHBOKJLSA-N
• XLogP: -1.19
• TPSA: 188.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.40
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one (CID 163039401) is (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one.

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

The canonical SMILES for (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one is O=C1c2c(O)cc(CO)cc2[C@@H]([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)C2O)c2c(O)ccc(O)c21.

What is the InChIKey of (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one?

The InChIKey is LJCDCYLYUCZUGL-JZHBOKJLSA-N. The full InChI is InChI=1S/C21H22O10/c22-5-7-3-8-13(11(26)4-7)18(28)16-10(25)2-1-9(24)15(16)14(8)21-20(30)19(29)17(27)12(6-23)31-21/h1-4,12,14,17,19-27,29-30H,5-6H2/t12-,14-,17+,19-,20?,21+/m1/s1.

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

(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one has a molecular weight of 434.40 g/mol, XLogP of -1.19, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one is sourced from PubChem (CID 163039401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).