3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione

C27H30O15 — CID 5317625

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

3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione (PubChem CID 5317625) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione
• PubChem CID: 5317625
• Molecular Formula: C27H30O15
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.16
• IUPAC Name: 3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione
• SMILES: O=C1c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(CO)cc21
• InChI: InChI=1S/C27H30O15/c28-6-9-4-11-17(13(5-9)40-27-25(38)23(36)20(33)15(8-30)42-27)21(34)16-10(18(11)31)2-1-3-12(16)39-26-24(37)22(35)19(32)14(7-29)41-26/h1-5,14-15,19-20,22-30,32-33,35-38H,6-8H2/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
• InChIKey: QMABOQTWWJKODW-ONMHTNRHSA-N
• XLogP: -3.69
• TPSA: 253.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione (CID 5317625) is 3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione.

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

The canonical SMILES for 3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione is O=C1c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(CO)cc21.

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

The InChIKey is QMABOQTWWJKODW-ONMHTNRHSA-N. The full InChI is InChI=1S/C27H30O15/c28-6-9-4-11-17(13(5-9)40-27-25(38)23(36)20(33)15(8-30)42-27)21(34)16-10(18(11)31)2-1-3-12(16)39-26-24(37)22(35)19(32)14(7-29)41-26/h1-5,14-15,19-20,22-30,32-33,35-38H,6-8H2/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1.

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

3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione has a molecular weight of 594.52 g/mol, XLogP of -3.69, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-1,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione is sourced from PubChem (CID 5317625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).