1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

C29H34O16 — CID 10699302

About 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 10699302) has the molecular formula C29H34O16 and a molecular weight of 638.58 g/mol. Its IUPAC name is 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 10699302
• Molecular Formula: C29H34O16
• Molecular Weight: 638.58 g/mol
• Exact Mass: 638.18
• IUPAC Name: 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1O)C(=O)c1cc(C)cc(OC)c1C2=O
• InChI: InChI=1S/C29H34O16/c1-9-4-10-16(11(5-9)40-2)23(35)17-12(6-13(41-3)20(32)18(17)19(10)31)43-29-27(39)25(37)22(34)15(45-29)8-42-28-26(38)24(36)21(33)14(7-30)44-28/h4-6,14-15,21-22,24-30,32-34,36-39H,7-8H2,1-3H3/t14-,15-,21-,22-,24+,25+,26-,27-,28-,29-/m1/s1
• InChIKey: OFCAQTJEYSFBJR-PIEUONJDSA-N
• XLogP: -2.50
• TPSA: 251.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (CID 10699302) is 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

What is the SMILES notation for 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The canonical SMILES for 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1O)C(=O)c1cc(C)cc(OC)c1C2=O.

What is the InChIKey of 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The InChIKey is OFCAQTJEYSFBJR-PIEUONJDSA-N. The full InChI is InChI=1S/C29H34O16/c1-9-4-10-16(11(5-9)40-2)23(35)17-12(6-13(41-3)20(32)18(17)19(10)31)43-29-27(39)25(37)22(34)15(45-29)8-42-28-26(38)24(36)21(33)14(7-30)44-28/h4-6,14-15,21-22,24-30,32-34,36-39H,7-8H2,1-3H3/t14-,15-,21-,22-,24+,25+,26-,27-,28-,29-/m1/s1.

What are the key properties of 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 638.58 g/mol, XLogP of -2.50, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 10699302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).