[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

C49H61NO13 — CID 6709540

About [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (PubChem CID 6709540) has the molecular formula C49H61NO13 and a molecular weight of 872.02 g/mol. Its IUPAC name is [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• PubChem CID: 6709540
• Molecular Formula: C49H61NO13
• Molecular Weight: 872.02 g/mol
• Exact Mass: 871.41
• IUPAC Name: [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCCC(=O)C(=CC(=O)[C@H](OC(C)=O)[C@@H](C)C(=O)N1C(=O)OC(C)(C)[C@H]1C(C)C)c1cccc(C)c1
• InChI: InChI=1S/C49H61NO13/c1-30(2)45-49(6,7)63-48(56)50(45)46(55)32(4)41(61-33(5)52)39(54)26-37(36-22-15-17-31(3)25-36)38(53)23-16-24-58-44-43(60-29-35-20-13-10-14-21-35)42(40(27-51)62-47(44)57-8)59-28-34-18-11-9-12-19-34/h9-15,17-22,25-26,30,32,40-45,47,51H,16,23-24,27-29H2,1-8H3/t32-,40-,41-,42-,43+,44+,45-,47+/m1/s1
• InChIKey: IMBBFJIJCICANZ-ZDIXGIRSSA-N
• XLogP: 6.57
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.02
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The IUPAC name of [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (CID 6709540) is [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

What is the SMILES notation for [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The canonical SMILES for [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCCC(=O)C(=CC(=O)[C@H](OC(C)=O)[C@@H](C)C(=O)N1C(=O)OC(C)(C)[C@H]1C(C)C)c1cccc(C)c1.

What is the InChIKey of [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The InChIKey is IMBBFJIJCICANZ-ZDIXGIRSSA-N. The full InChI is InChI=1S/C49H61NO13/c1-30(2)45-49(6,7)63-48(56)50(45)46(55)32(4)41(61-33(5)52)39(54)26-37(36-22-15-17-31(3)25-36)38(53)23-16-24-58-44-43(60-29-35-20-13-10-14-21-35)42(40(27-51)62-47(44)57-8)59-28-34-18-11-9-12-19-34/h9-15,17-22,25-26,30,32,40-45,47,51H,16,23-24,27-29H2,1-8H3/t32-,40-,41-,42-,43+,44+,45-,47+/m1/s1.

What are the key properties of [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate has a molecular weight of 872.02 g/mol, XLogP of 6.57, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is sourced from PubChem (CID 6709540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).