[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C46H53NO15 — CID 10605612

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 10605612) has the molecular formula C46H53NO15 and a molecular weight of 859.92 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 10605612
• Molecular Formula: C46H53NO15
• Molecular Weight: 859.92 g/mol
• Exact Mass: 859.34
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)C(C)=C(C)C2=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C46H53NO15/c1-27-28(2)44(52)47(43(27)51)37-40(60-31(5)50)39(59-30(4)49)36(25-54-29(3)48)61-45(37)58-26-35-38(55-22-32-16-10-7-11-17-32)41(56-23-33-18-12-8-13-19-33)42(46(53-6)62-35)57-24-34-20-14-9-15-21-34/h7-21,35-42,45-46H,22-26H2,1-6H3/t35-,36-,37-,38+,39-,40-,41+,42-,45-,46+/m1/s1
• InChIKey: DZFHALKRYUCJOU-OLKUGQGCSA-N
• XLogP: 4.36
• TPSA: 180.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.92
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 10605612) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)C(C)=C(C)C2=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is DZFHALKRYUCJOU-OLKUGQGCSA-N. The full InChI is InChI=1S/C46H53NO15/c1-27-28(2)44(52)47(43(27)51)37-40(60-31(5)50)39(59-30(4)49)36(25-54-29(3)48)61-45(37)58-26-35-38(55-22-32-16-10-7-11-17-32)41(56-23-33-18-12-8-13-19-33)42(46(53-6)62-35)57-24-34-20-14-9-15-21-34/h7-21,35-42,45-46H,22-26H2,1-6H3/t35-,36-,37-,38+,39-,40-,41+,42-,45-,46+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 859.92 g/mol, XLogP of 4.36, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10605612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).