(2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one

C26H30O13 — CID 102252326

About (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one

(2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 102252326) has the molecular formula C26H30O13 and a molecular weight of 550.51 g/mol. Its IUPAC name is (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
• PubChem CID: 102252326
• Molecular Formula: C26H30O13
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.17
• IUPAC Name: (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
• SMILES: O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
• InChI: InChI=1S/C26H30O13/c27-9-18-20(31)21(32)22(33)24(38-18)39-23-25(35-11-26(23,34)10-28)36-13-6-14(29)19-15(30)8-16(37-17(19)7-13)12-4-2-1-3-5-12/h1-7,16,18,20-25,27-29,31-34H,8-11H2/t16-,18+,20+,21-,22+,23-,24-,25-,26+/m0/s1
• InChIKey: DKODNBSHVBNVNQ-HWGCRLEISA-N
• XLogP: -1.26
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one (CID 102252326) is (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one is O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21.

What is the InChIKey of (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?

The InChIKey is DKODNBSHVBNVNQ-HWGCRLEISA-N. The full InChI is InChI=1S/C26H30O13/c27-9-18-20(31)21(32)22(33)24(38-18)39-23-25(35-11-26(23,34)10-28)36-13-6-14(29)19-15(30)8-16(37-17(19)7-13)12-4-2-1-3-5-12/h1-7,16,18,20-25,27-29,31-34H,8-11H2/t16-,18+,20+,21-,22+,23-,24-,25-,26+/m0/s1.

What are the key properties of (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?

(2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 550.51 g/mol, XLogP of -1.26, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 102252326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).