ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate

C37H51NO18 — CID 102222449

About ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate

ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate (PubChem CID 102222449) has the molecular formula C37H51NO18 and a molecular weight of 797.80 g/mol. Its IUPAC name is ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate
• PubChem CID: 102222449
• Molecular Formula: C37H51NO18
• Molecular Weight: 797.80 g/mol
• Exact Mass: 797.31
• IUPAC Name: ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate
• SMILES: CCOC(=O)[C@H]1C(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)OC(C)=O)ON(C)C1C(OC(C)=O)C(COCc1ccccc1)OC(C)=O
• InChI: InChI=1S/C37H51NO18/c1-11-48-37(46)29-30(32(52-23(6)42)28(50-21(4)40)18-47-17-27-15-13-12-14-16-27)38(10)56-33(29)35(54-25(8)44)36(55-26(9)45)34(53-24(7)43)31(51-22(5)41)19(2)49-20(3)39/h12-16,19,28-36H,11,17-18H2,1-10H3/t19?,28?,29-,30?,31?,32?,33?,34?,35?,36?/m1/s1
• InChIKey: ATBAYUDQKIXVMM-LKCVENAZSA-N
• XLogP: 1.54
• TPSA: 232.10 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.80
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate?

The IUPAC name of ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate (CID 102222449) is ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate.

What is the SMILES notation for ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate?

The canonical SMILES for ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate is CCOC(=O)[C@H]1C(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)OC(C)=O)ON(C)C1C(OC(C)=O)C(COCc1ccccc1)OC(C)=O.

What is the InChIKey of ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate?

The InChIKey is ATBAYUDQKIXVMM-LKCVENAZSA-N. The full InChI is InChI=1S/C37H51NO18/c1-11-48-37(46)29-30(32(52-23(6)42)28(50-21(4)40)18-47-17-27-15-13-12-14-16-27)38(10)56-33(29)35(54-25(8)44)36(55-26(9)45)34(53-24(7)43)31(51-22(5)41)19(2)49-20(3)39/h12-16,19,28-36H,11,17-18H2,1-10H3/t19?,28?,29-,30?,31?,32?,33?,34?,35?,36?/m1/s1.

What are the key properties of ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate?

ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate has a molecular weight of 797.80 g/mol, XLogP of 1.54, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 102222449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).