4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one

C23H26O13 — CID 162903348

About 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one

4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 162903348) has the molecular formula C23H26O13 and a molecular weight of 510.45 g/mol. Its IUPAC name is 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

• Compound Name: 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one
• PubChem CID: 162903348
• Molecular Formula: C23H26O13
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.14
• IUPAC Name: 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one
• SMILES: O=C1OCc2cc3cccc(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)c3c(O)c21
• InChI: InChI=1S/C23H26O13/c24-10-6-33-22(19(29)15(10)25)34-7-12-16(26)18(28)20(30)23(36-12)35-11-3-1-2-8-4-9-5-32-21(31)14(9)17(27)13(8)11/h1-4,10,12,15-16,18-20,22-30H,5-7H2/t10-,12-,15-,16-,18-,19+,20-,22-,23-/m0/s1
• InChIKey: OGDGKSNLZFKBJF-YDHXSWQNSA-N
• XLogP: -2.14
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one?

The IUPAC name of 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one (CID 162903348) is 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one.

What is the SMILES notation for 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one?

The canonical SMILES for 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one is O=C1OCc2cc3cccc(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)c3c(O)c21.

What is the InChIKey of 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one?

The InChIKey is OGDGKSNLZFKBJF-YDHXSWQNSA-N. The full InChI is InChI=1S/C23H26O13/c24-10-6-33-22(19(29)15(10)25)34-7-12-16(26)18(28)20(30)23(36-12)35-11-3-1-2-8-4-9-5-32-21(31)14(9)17(27)13(8)11/h1-4,10,12,15-16,18-20,22-30H,5-7H2/t10-,12-,15-,16-,18-,19+,20-,22-,23-/m0/s1.

What are the key properties of 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one?

4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 510.45 g/mol, XLogP of -2.14, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 162903348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).