1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one

C32H28O17 — CID 102309690

About 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one

1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one (PubChem CID 102309690) has the molecular formula C32H28O17 and a molecular weight of 684.56 g/mol. Its IUPAC name is 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one.

Molecular Properties

• Compound Name: 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one
• PubChem CID: 102309690
• Molecular Formula: C32H28O17
• Molecular Weight: 684.56 g/mol
• Exact Mass: 684.13
• IUPAC Name: 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one
• SMILES: O=c1c2c(oc3c(-c4cc(O)c5oc6cc(O)cc(O)c6c(=O)c5c4O)c(O)cc(O)c13)C(O)CCC2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H28O17/c33-7-17-24(41)27(44)28(45)32(48-17)47-15-2-1-10(35)29-21(15)26(43)20-13(38)6-12(37)18(31(20)49-29)9-5-14(39)30-22(23(9)40)25(42)19-11(36)3-8(34)4-16(19)46-30/h3-6,10,15,17,24,27-28,32-41,44-45H,1-2,7H2/t10?,15?,17-,24-,27+,28-,32-/m1/s1
• InChIKey: DVMVOSIIRBPMIY-RFXMQKANSA-N
• XLogP: 0.64
• TPSA: 301.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.56
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	11
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 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one?

The IUPAC name of 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one (CID 102309690) is 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one.

What is the SMILES notation for 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one?

The canonical SMILES for 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one is O=c1c2c(oc3c(-c4cc(O)c5oc6cc(O)cc(O)c6c(=O)c5c4O)c(O)cc(O)c13)C(O)CCC2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one?

The InChIKey is DVMVOSIIRBPMIY-RFXMQKANSA-N. The full InChI is InChI=1S/C32H28O17/c33-7-17-24(41)27(44)28(45)32(48-17)47-15-2-1-10(35)29-21(15)26(43)20-13(38)6-12(37)18(31(20)49-29)9-5-14(39)30-22(23(9)40)25(42)19-11(36)3-8(34)4-16(19)46-30/h3-6,10,15,17,24,27-28,32-41,44-45H,1-2,7H2/t10?,15?,17-,24-,27+,28-,32-/m1/s1.

What are the key properties of 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one?

1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one has a molecular weight of 684.56 g/mol, XLogP of 0.64, 4 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,6,8-tetrahydroxy-2-[1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-4-yl]xanthen-9-one is sourced from PubChem (CID 102309690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).