[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate

C22H27NO11 — CID 127036815

About [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate (PubChem CID 127036815) has the molecular formula C22H27NO11 and a molecular weight of 481.45 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate
• PubChem CID: 127036815
• Molecular Formula: C22H27NO11
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.16
• IUPAC Name: [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1O[C@H](C(=O)N[C@H](CO)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C22H27NO11/c1-11(25)30-17-18(31-12(2)26)20(32-13(3)27)22(33-14(4)28)34-19(17)21(29)23-16(10-24)15-8-6-5-7-9-15/h5-9,16-20,22,24H,10H2,1-4H3,(H,23,29)/t16-,17+,18+,19+,20-,22-/m1/s1
• InChIKey: NQWPOKBKURZXNN-LVCSPDSFSA-N
• XLogP: -0.08
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate?

The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate (CID 127036815) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate?

The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@H](C(=O)N[C@H](CO)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate?

The InChIKey is NQWPOKBKURZXNN-LVCSPDSFSA-N. The full InChI is InChI=1S/C22H27NO11/c1-11(25)30-17-18(31-12(2)26)20(32-13(3)27)22(33-14(4)28)34-19(17)21(29)23-16(10-24)15-8-6-5-7-9-15/h5-9,16-20,22,24H,10H2,1-4H3,(H,23,29)/t16-,17+,18+,19+,20-,22-/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate?

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate has a molecular weight of 481.45 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]oxan-4-yl] acetate is sourced from PubChem (CID 127036815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).