[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate

C28H36O15Se — CID 11389037

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11389037) has the molecular formula C28H36O15Se and a molecular weight of 691.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 11389037
• Molecular Formula: C28H36O15Se
• Molecular Weight: 691.54 g/mol
• Exact Mass: 692.12
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]([Se]c3ccccc3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H36O15Se/c1-13(30)36-12-20-22(37-14(2)31)24(38-15(3)32)25(39-16(4)33)27(41-20)43-23-21(35)19(11-29)42-28(26(23)40-17(5)34)44-18-9-7-6-8-10-18/h6-10,19-29,35H,11-12H2,1-5H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
• InChIKey: DLDHIENWFBUZSB-AXXYRMHMSA-N
• XLogP: -1.51
• TPSA: 199.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.54
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 11389037) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]([Se]c3ccccc3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is DLDHIENWFBUZSB-AXXYRMHMSA-N. The full InChI is InChI=1S/C28H36O15Se/c1-13(30)36-12-20-22(37-14(2)31)24(38-15(3)32)25(39-16(4)33)27(41-20)43-23-21(35)19(11-29)42-28(26(23)40-17(5)34)44-18-9-7-6-8-10-18/h6-10,19-29,35H,11-12H2,1-5H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 691.54 g/mol, XLogP of -1.51, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11389037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).