(2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione

C55H57NO11 — CID 23307758

About (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione

(2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (PubChem CID 23307758) has the molecular formula C55H57NO11 and a molecular weight of 908.06 g/mol. Its IUPAC name is (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.

Molecular Properties

• Compound Name: (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
• PubChem CID: 23307758
• Molecular Formula: C55H57NO11
• Molecular Weight: 908.06 g/mol
• Exact Mass: 907.39
• IUPAC Name: (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCCc1oc(C(=O)[C@H](Cc2ccccc2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1-c1cccc(C)c1
• InChI: InChI=1S/C55H57NO11/c1-37-17-15-26-42(29-37)44-32-47(49(58)45(31-39-20-9-4-10-21-39)53(59)56-43(36-65-55(56)60)30-38-18-7-3-8-19-38)66-46(44)27-16-28-62-52-51(64-35-41-24-13-6-14-25-41)50(48(33-57)67-54(52)61-2)63-34-40-22-11-5-12-23-40/h3-15,17-26,29,32,43,45,48,50-52,54,57H,16,27-28,30-31,33-36H2,1-2H3/t43-,45+,48-,50-,51+,52+,54+/m1/s1
• InChIKey: YDLKFRRFFIYJMF-FKLYCASJSA-N
• XLogP: 8.74
• TPSA: 143.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.06
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?

The IUPAC name of (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (CID 23307758) is (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.

What is the SMILES notation for (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?

The canonical SMILES for (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione is CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCCc1oc(C(=O)[C@H](Cc2ccccc2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1-c1cccc(C)c1.

What is the InChIKey of (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?

The InChIKey is YDLKFRRFFIYJMF-FKLYCASJSA-N. The full InChI is InChI=1S/C55H57NO11/c1-37-17-15-26-42(29-37)44-32-47(49(58)45(31-39-20-9-4-10-21-39)53(59)56-43(36-65-55(56)60)30-38-18-7-3-8-19-38)66-46(44)27-16-28-62-52-51(64-35-41-24-13-6-14-25-41)50(48(33-57)67-54(52)61-2)63-34-40-22-11-5-12-23-40/h3-15,17-26,29,32,43,45,48,50-52,54,57H,16,27-28,30-31,33-36H2,1-2H3/t43-,45+,48-,50-,51+,52+,54+/m1/s1.

What are the key properties of (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?

(2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione has a molecular weight of 908.06 g/mol, XLogP of 8.74, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione is sourced from PubChem (CID 23307758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).