methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C28H34FNO15 — CID 155529687

About methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 155529687) has the molecular formula C28H34FNO15 and a molecular weight of 643.57 g/mol. Its IUPAC name is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 155529687
• Molecular Formula: C28H34FNO15
• Molecular Weight: 643.57 g/mol
• Exact Mass: 643.19
• IUPAC Name: methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)C1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1F
• InChI: InChI=1S/C28H34FNO15/c1-14(31)39-13-20(41-15(2)32)22(42-16(3)33)23-21(30-27(37)40-12-19-10-8-7-9-11-19)24(43-17(4)34)25(29)28(45-23,26(36)38-6)44-18(5)35/h7-11,20-25H,12-13H2,1-6H3,(H,30,37)/t20-,21+,22-,23-,24-,25-,28?/m1/s1
• InChIKey: ZPUGLWROHCWNLU-FMZLTFPESA-N
• XLogP: 0.81
• TPSA: 205.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 155529687) is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)C1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1F.

What is the InChIKey of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is ZPUGLWROHCWNLU-FMZLTFPESA-N. The full InChI is InChI=1S/C28H34FNO15/c1-14(31)39-13-20(41-15(2)32)22(42-16(3)33)23-21(30-27(37)40-12-19-10-8-7-9-11-19)24(43-17(4)34)25(29)28(45-23,26(36)38-6)44-18(5)35/h7-11,20-25H,12-13H2,1-6H3,(H,30,37)/t20-,21+,22-,23-,24-,25-,28?/m1/s1.

What are the key properties of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 643.57 g/mol, XLogP of 0.81, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 155529687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).