[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate

C23H31NO9Se — CID 101090800

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate (PubChem CID 101090800) has the molecular formula C23H31NO9Se and a molecular weight of 544.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate
• PubChem CID: 101090800
• Molecular Formula: C23H31NO9Se
• Molecular Weight: 544.46 g/mol
• Exact Mass: 545.12
• IUPAC Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H31NO9Se/c1-13(25)29-12-17-19(30-14(2)26)20(31-15(3)27)18(24-22(28)33-23(4,5)6)21(32-17)34-16-10-8-7-9-11-16/h7-11,17-21H,12H2,1-6H3,(H,24,28)/t17-,18-,19+,20-,21-/m1/s1
• InChIKey: IVRXJGUZYBNBPO-YMQHIKHWSA-N
• XLogP: 1.06
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate (CID 101090800) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate?

The InChIKey is IVRXJGUZYBNBPO-YMQHIKHWSA-N. The full InChI is InChI=1S/C23H31NO9Se/c1-13(25)29-12-17-19(30-14(2)26)20(31-15(3)27)18(24-22(28)33-23(4,5)6)21(32-17)34-16-10-8-7-9-11-16/h7-11,17-21H,12H2,1-6H3,(H,24,28)/t17-,18-,19+,20-,21-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate has a molecular weight of 544.46 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 101090800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).