[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

C55H51NO12 — CID 101202497

About [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 101202497) has the molecular formula C55H51NO12 and a molecular weight of 918.01 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 101202497
• Molecular Formula: C55H51NO12
• Molecular Weight: 918.01 g/mol
• Exact Mass: 917.34
• IUPAC Name: [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
• SMILES: C=CCOC(=O)[C@H](CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C55H51NO12/c1-2-31-61-53(59)46(56-55(60)66-34-45-43-29-17-15-27-41(43)42-28-16-18-30-44(42)45)35-65-54-50(63-33-38-21-9-4-10-22-38)49(62-32-37-19-7-3-8-20-37)48(68-52(58)40-25-13-6-14-26-40)47(67-54)36-64-51(57)39-23-11-5-12-24-39/h2-30,45-50,54H,1,31-36H2,(H,56,60)/t46-,47+,48-,49-,50+,54+/m0/s1
• InChIKey: ATYJRQFGFXXAQY-KEHUPYTJSA-N
• XLogP: 8.62
• TPSA: 154.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.01
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 101202497) is [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is C=CCOC(=O)[C@H](CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?

The InChIKey is ATYJRQFGFXXAQY-KEHUPYTJSA-N. The full InChI is InChI=1S/C55H51NO12/c1-2-31-61-53(59)46(56-55(60)66-34-45-43-29-17-15-27-41(43)42-28-16-18-30-44(42)45)35-65-54-50(63-33-38-21-9-4-10-22-38)49(62-32-37-19-7-3-8-20-37)48(68-52(58)40-25-13-6-14-26-40)47(67-54)36-64-51(57)39-23-11-5-12-24-39/h2-30,45-50,54H,1,31-36H2,(H,56,60)/t46-,47+,48-,49-,50+,54+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 918.01 g/mol, XLogP of 8.62, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 101202497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).