methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C55H55NO10 — CID 58666439

About methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 58666439) has the molecular formula C55H55NO10 and a molecular weight of 890.04 g/mol. Its IUPAC name is methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 58666439
• Molecular Formula: C55H55NO10
• Molecular Weight: 890.04 g/mol
• Exact Mass: 889.38
• IUPAC Name: methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: C=C[C@]1(OCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C55H55NO10/c1-3-55(65-37-48(53(57)59-2)56-54(58)64-36-47-45-30-18-16-28-43(45)44-29-17-19-31-46(44)47)52(63-35-42-26-14-7-15-27-42)51(62-34-41-24-12-6-13-25-41)50(61-33-40-22-10-5-11-23-40)49(66-55)38-60-32-39-20-8-4-9-21-39/h3-31,47-52H,1,32-38H2,2H3,(H,56,58)/t48?,49?,50-,51+,52?,55-/m0/s1
• InChIKey: AWNDYNFVKYDHEB-UNJSLQHISA-N
• XLogP: 9.34
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.04
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 58666439) is methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is C=C[C@]1(OCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is AWNDYNFVKYDHEB-UNJSLQHISA-N. The full InChI is InChI=1S/C55H55NO10/c1-3-55(65-37-48(53(57)59-2)56-54(58)64-36-47-45-30-18-16-28-43(45)44-29-17-19-31-46(44)47)52(63-35-42-26-14-7-15-27-42)51(62-34-41-24-12-6-13-25-41)50(61-33-40-22-10-5-11-23-40)49(66-55)38-60-32-39-20-8-4-9-21-39/h3-31,47-52H,1,32-38H2,2H3,(H,56,58)/t48?,49?,50-,51+,52?,55-/m0/s1.

What are the key properties of methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 890.04 g/mol, XLogP of 9.34, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 58666439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).