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

C27H32O15 — CID 162888397

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

(10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one (PubChem CID 162888397) has the molecular formula C27H32O15 and a molecular weight of 596.54 g/mol. Its IUPAC name is (10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one.

Molecular Properties

• Compound Name: (10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one
• PubChem CID: 162888397
• Molecular Formula: C27H32O15
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.17
• IUPAC Name: (10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one
• SMILES: Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)[C@](O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O
• InChI: InChI=1S/C27H32O15/c1-9-5-11-17(13(6-9)39-25-23(36)21(34)18(31)14(7-28)40-25)20(33)16-10(3-2-4-12(16)30)27(11,38)42-26-24(37)22(35)19(32)15(8-29)41-26/h2-6,14-15,18-19,21-26,28-32,34-38H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,25-,26+,27-/m1/s1
• InChIKey: FTEHNZSLYCYHAY-FDCWBBDTSA-N
• XLogP: -3.57
• TPSA: 256.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one (CID 162888397) is (10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one.

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

The canonical SMILES for (10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one is Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)[C@](O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O.

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

The InChIKey is FTEHNZSLYCYHAY-FDCWBBDTSA-N. The full InChI is InChI=1S/C27H32O15/c1-9-5-11-17(13(6-9)39-25-23(36)21(34)18(31)14(7-28)40-25)20(33)16-10(3-2-4-12(16)30)27(11,38)42-26-24(37)22(35)19(32)15(8-29)41-26/h2-6,14-15,18-19,21-26,28-32,34-38H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,25-,26+,27-/m1/s1.

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

(10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one has a molecular weight of 596.54 g/mol, XLogP of -3.57, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one is sourced from PubChem (CID 162888397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).