(4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one

C42H48BrNO13 — CID 6667853

About (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one (PubChem CID 6667853) has the molecular formula C42H48BrNO13 and a molecular weight of 854.74 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
• PubChem CID: 6667853
• Molecular Formula: C42H48BrNO13
• Molecular Weight: 854.74 g/mol
• Exact Mass: 853.23
• IUPAC Name: (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCC[C@]1(O)O[C@H]([C@@H](OC)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)C(=O)C=C1Br
• InChI: InChI=1S/C42H48BrNO13/c1-50-37(39(47)44-30(26-55-41(44)48)21-27-13-6-3-7-14-27)34-31(46)22-33(43)42(49,57-34)19-12-20-52-38-36(54-25-29-17-10-5-11-18-29)35(32(23-45)56-40(38)51-2)53-24-28-15-8-4-9-16-28/h3-11,13-18,22,30,32,34-38,40,45,49H,12,19-21,23-26H2,1-2H3/t30-,32-,34+,35-,36+,37-,38+,40+,42+/m1/s1
• InChIKey: KLFDKERECDRPHH-KWNHYMEGSA-N
• XLogP: 4.23
• TPSA: 168.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.74
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one (CID 6667853) is (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one is CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCC[C@]1(O)O[C@H]([C@@H](OC)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)C(=O)C=C1Br.

What is the InChIKey of (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?

The InChIKey is KLFDKERECDRPHH-KWNHYMEGSA-N. The full InChI is InChI=1S/C42H48BrNO13/c1-50-37(39(47)44-30(26-55-41(44)48)21-27-13-6-3-7-14-27)34-31(46)22-33(43)42(49,57-34)19-12-20-52-38-36(54-25-29-17-10-5-11-18-29)35(32(23-45)56-40(38)51-2)53-24-28-15-8-4-9-16-28/h3-11,13-18,22,30,32,34-38,40,45,49H,12,19-21,23-26H2,1-2H3/t30-,32-,34+,35-,36+,37-,38+,40+,42+/m1/s1.

What are the key properties of (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?

(4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one has a molecular weight of 854.74 g/mol, XLogP of 4.23, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 6667853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).