1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one

C33H26O17 — CID 162861477

About 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one

1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one (PubChem CID 162861477) has the molecular formula C33H26O17 and a molecular weight of 694.55 g/mol. Its IUPAC name is 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one.

Molecular Properties

• Compound Name: 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one
• PubChem CID: 162861477
• Molecular Formula: C33H26O17
• Molecular Weight: 694.55 g/mol
• Exact Mass: 694.12
• IUPAC Name: 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one
• SMILES: COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc(O)c5c(=O)c6c(OC7OC(CO)C(O)C(O)C7O)ccc(O)c6oc45)cc(O)c3oc2c1
• InChI: InChI=1S/C33H26O17/c1-46-9-4-12(36)20-17(5-9)47-31-15(39)6-10(24(40)23(31)26(20)42)19-13(37)7-14(38)21-27(43)22-16(3-2-11(35)30(22)50-32(19)21)48-33-29(45)28(44)25(41)18(8-34)49-33/h2-7,18,25,28-29,33-41,44-45H,8H2,1H3
• InChIKey: HAGKIAPIVRRKSF-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 290.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.55
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one?

The IUPAC name of 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one (CID 162861477) is 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one.

What is the SMILES notation for 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one?

The canonical SMILES for 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one is COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc(O)c5c(=O)c6c(OC7OC(CO)C(O)C(O)C7O)ccc(O)c6oc45)cc(O)c3oc2c1.

What is the InChIKey of 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one?

The InChIKey is HAGKIAPIVRRKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O17/c1-46-9-4-12(36)20-17(5-9)47-31-15(39)6-10(24(40)23(31)26(20)42)19-13(37)7-14(38)21-27(43)22-16(3-2-11(35)30(22)50-32(19)21)48-33-29(45)28(44)25(41)18(8-34)49-33/h2-7,18,25,28-29,33-41,44-45H,8H2,1H3.

What are the key properties of 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one?

1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one has a molecular weight of 694.55 g/mol, XLogP of 1.29, 5 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one is sourced from PubChem (CID 162861477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).