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

C21H24O9 — CID 162883903

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

(3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one (PubChem CID 162883903) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is (3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one.

Molecular Properties

• Compound Name: (3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
• PubChem CID: 162883903
• Molecular Formula: C21H24O9
• Molecular Weight: 420.41 g/mol
• Exact Mass: 420.14
• IUPAC Name: (3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
• SMILES: Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2cc3c(c(O)c12)C(=O)C[C@@H](O)C3
• InChI: InChI=1S/C21H24O9/c1-8-2-12(29-21-20(28)19(27)17(25)14(7-22)30-21)5-10-3-9-4-11(23)6-13(24)16(9)18(26)15(8)10/h2-3,5,11,14,17,19-23,25-28H,4,6-7H2,1H3/t11-,14+,17+,19-,20+,21+/m0/s1
• InChIKey: TVOVXAICMRHQPU-LBNJVWSVSA-N
• XLogP: -0.48
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.41
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one (CID 162883903) is (3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one.

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

The canonical SMILES for (3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one is Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2cc3c(c(O)c12)C(=O)C[C@@H](O)C3.

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

The InChIKey is TVOVXAICMRHQPU-LBNJVWSVSA-N. The full InChI is InChI=1S/C21H24O9/c1-8-2-12(29-21-20(28)19(27)17(25)14(7-22)30-21)5-10-3-9-4-11(23)6-13(24)16(9)18(26)15(8)10/h2-3,5,11,14,17,19-23,25-28H,4,6-7H2,1H3/t11-,14+,17+,19-,20+,21+/m0/s1.

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

(3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one has a molecular weight of 420.41 g/mol, XLogP of -0.48, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one is sourced from PubChem (CID 162883903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).