1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

C26H30O16 — CID 45359692

About 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (PubChem CID 45359692) has the molecular formula C26H30O16 and a molecular weight of 598.51 g/mol. Its IUPAC name is 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.

Molecular Properties

• Compound Name: 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• PubChem CID: 45359692
• Molecular Formula: C26H30O16
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.15
• IUPAC Name: 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• SMILES: COc1c(OC2OC(CO)C(O)C(O)C2O)ccc2c(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)cc3oc12
• InChI: InChI=1S/C26H30O16/c1-38-24-9(41-26-22(37)20(35)17(32)12(6-28)42-26)3-2-7-15(30)14-10(39-23(7)24)4-8(29)13(18(14)33)25-21(36)19(34)16(31)11(5-27)40-25/h2-4,11-12,16-17,19-22,25-29,31-37H,5-6H2,1H3
• InChIKey: ICBUUSXGTKVTFA-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 269.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

The IUPAC name of 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (CID 45359692) is 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.

What is the SMILES notation for 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

The canonical SMILES for 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is COc1c(OC2OC(CO)C(O)C(O)C2O)ccc2c(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)cc3oc12.

What is the InChIKey of 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

The InChIKey is ICBUUSXGTKVTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O16/c1-38-24-9(41-26-22(37)20(35)17(32)12(6-28)42-26)3-2-7-15(30)14-10(39-23(7)24)4-8(29)13(18(14)33)25-21(36)19(34)16(31)11(5-27)40-25/h2-4,11-12,16-17,19-22,25-29,31-37H,5-6H2,1H3.

What are the key properties of 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one has a molecular weight of 598.51 g/mol, XLogP of -2.94, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is sourced from PubChem (CID 45359692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).