8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one

C26H30O15 — CID 162948125

About 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one

8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one (PubChem CID 162948125) has the molecular formula C26H30O15 and a molecular weight of 582.51 g/mol. Its IUPAC name is 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one.

Molecular Properties

• Compound Name: 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
• PubChem CID: 162948125
• Molecular Formula: C26H30O15
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.16
• IUPAC Name: 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
• SMILES: COc1cc(O)c2c(=O)c3c(OC)c(O[C@H]4O[C@@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@@H]4O)ccc3oc2c1
• InChI: InChI=1S/C26H30O15/c1-35-9-5-10(27)16-14(6-9)39-12-3-4-13(24(36-2)17(12)20(16)31)40-26-23(34)21(32)19(30)15(41-26)8-38-25-22(33)18(29)11(28)7-37-25/h3-6,11,15,18-19,21-23,25-30,32-34H,7-8H2,1-2H3/t11-,15-,18-,19-,21-,22+,23-,25-,26-/m0/s1
• InChIKey: JANCGRAYPVHLAB-FEMRIQPZSA-N
• XLogP: -1.69
• TPSA: 227.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one?

The IUPAC name of 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one (CID 162948125) is 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one.

What is the SMILES notation for 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one?

The canonical SMILES for 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one is COc1cc(O)c2c(=O)c3c(OC)c(O[C@H]4O[C@@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@@H]4O)ccc3oc2c1.

What is the InChIKey of 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one?

The InChIKey is JANCGRAYPVHLAB-FEMRIQPZSA-N. The full InChI is InChI=1S/C26H30O15/c1-35-9-5-10(27)16-14(6-9)39-12-3-4-13(24(36-2)17(12)20(16)31)40-26-23(34)21(32)19(30)15(41-26)8-38-25-22(33)18(29)11(28)7-37-25/h3-6,11,15,18-19,21-23,25-30,32-34H,7-8H2,1-2H3/t11-,15-,18-,19-,21-,22+,23-,25-,26-/m0/s1.

What are the key properties of 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one?

8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one has a molecular weight of 582.51 g/mol, XLogP of -1.69, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one is sourced from PubChem (CID 162948125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).