[(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

C41H49NO16 — CID 102502552

About [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

[(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 102502552) has the molecular formula C41H49NO16 and a molecular weight of 811.83 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
• PubChem CID: 102502552
• Molecular Formula: C41H49NO16
• Molecular Weight: 811.83 g/mol
• Exact Mass: 811.31
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
• SMILES: CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N1C(=O)C(C)=C(C)C1=O
• InChI: InChI=1S/C41H49NO16/c1-22-23(2)39(48)42(38(22)47)32-35(33(52-24(3)43)30(56-40(32)49-7)20-50-18-28-14-10-8-11-15-28)58-41-37(55-27(6)46)36(54-26(5)45)34(53-25(4)44)31(57-41)21-51-19-29-16-12-9-13-17-29/h8-17,30-37,40-41H,18-21H2,1-7H3/t30-,31-,32-,33-,34-,35-,36+,37-,40-,41+/m1/s1
• InChIKey: QOPMTZHHBLJJBX-HEZPQTFASA-N
• XLogP: 2.70
• TPSA: 197.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.83
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (CID 102502552) is [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N1C(=O)C(C)=C(C)C1=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The InChIKey is QOPMTZHHBLJJBX-HEZPQTFASA-N. The full InChI is InChI=1S/C41H49NO16/c1-22-23(2)39(48)42(38(22)47)32-35(33(52-24(3)43)30(56-40(32)49-7)20-50-18-28-14-10-8-11-15-28)58-41-37(55-27(6)46)36(54-26(5)45)34(53-25(4)44)31(57-41)21-51-19-29-16-12-9-13-17-29/h8-17,30-37,40-41H,18-21H2,1-7H3/t30-,31-,32-,33-,34-,35-,36+,37-,40-,41+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

[(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 811.83 g/mol, XLogP of 2.70, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 102502552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).