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

C28H34O17 — CID 163055950

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

1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one (PubChem CID 163055950) has the molecular formula C28H34O17 and a molecular weight of 642.56 g/mol. Its IUPAC name is 1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one.

Molecular Properties

• Compound Name: 1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one
• PubChem CID: 163055950
• Molecular Formula: C28H34O17
• Molecular Weight: 642.56 g/mol
• Exact Mass: 642.18
• IUPAC Name: 1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one
• SMILES: COc1c(OC)c(O)c2c(=O)c3c(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)ccc(OC)c3oc2c1OC
• InChI: InChI=1S/C28H34O17/c1-37-11-6-5-10(13-17(32)14-18(33)24(38-2)26(40-4)25(39-3)23(14)45-22(11)13)43-28-21(36)19(34)16(31)12(44-28)8-42-27-20(35)15(30)9(29)7-41-27/h5-6,9,12,15-16,19-21,27-31,33-36H,7-8H2,1-4H3
• InChIKey: PWGPCZMLCFFKKG-UHFFFAOYSA-N
• XLogP: -1.67
• TPSA: 245.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.56
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one (CID 163055950) is 1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one.

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

The canonical SMILES for 1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one is COc1c(OC)c(O)c2c(=O)c3c(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)ccc(OC)c3oc2c1OC.

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

The InChIKey is PWGPCZMLCFFKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O17/c1-37-11-6-5-10(13-17(32)14-18(33)24(38-2)26(40-4)25(39-3)23(14)45-22(11)13)43-28-21(36)19(34)16(31)12(44-28)8-42-27-20(35)15(30)9(29)7-41-27/h5-6,9,12,15-16,19-21,27-31,33-36H,7-8H2,1-4H3.

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

1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one has a molecular weight of 642.56 g/mol, XLogP of -1.67, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one is sourced from PubChem (CID 163055950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).