[(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate

C36H39N5O15 — CID 91203071

About [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate

[(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate (PubChem CID 91203071) has the molecular formula C36H39N5O15 and a molecular weight of 781.73 g/mol. Its IUPAC name is [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate
• PubChem CID: 91203071
• Molecular Formula: C36H39N5O15
• Molecular Weight: 781.73 g/mol
• Exact Mass: 781.24
• IUPAC Name: [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate
• SMILES: COc1ccc(COCC2OCC(N3C(=O)c4ccccc4C3=O)[C@@H](OC(C)=O)[C@H]2NC(=O)C2O[C@@H](N=[N+]=[N-])C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
• InChI: InChI=1S/C36H39N5O15/c1-17(42)52-28-25(41-35(47)23-8-6-7-9-24(23)36(41)48)15-51-26(16-50-14-21-10-12-22(49-5)13-11-21)27(28)38-33(46)31-29(53-18(2)43)30(54-19(3)44)32(55-20(4)45)34(56-31)39-40-37/h6-13,25-32,34H,14-16H2,1-5H3,(H,38,46)/t25?,26?,27-,28+,29-,30-,31?,32?,34+/m0/s1
• InChIKey: FUFJUYYRBHMRAK-SUHWWNRPSA-N
• XLogP: 1.52
• TPSA: 257.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.73
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate?

The IUPAC name of [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate (CID 91203071) is [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate.

What is the SMILES notation for [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate?

The canonical SMILES for [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate is COc1ccc(COCC2OCC(N3C(=O)c4ccccc4C3=O)[C@@H](OC(C)=O)[C@H]2NC(=O)C2O[C@@H](N=[N+]=[N-])C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1.

What is the InChIKey of [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate?

The InChIKey is FUFJUYYRBHMRAK-SUHWWNRPSA-N. The full InChI is InChI=1S/C36H39N5O15/c1-17(42)52-28-25(41-35(47)23-8-6-7-9-24(23)36(41)48)15-51-26(16-50-14-21-10-12-22(49-5)13-11-21)27(28)38-33(46)31-29(53-18(2)43)30(54-19(3)44)32(55-20(4)45)34(56-31)39-40-37/h6-13,25-32,34H,14-16H2,1-5H3,(H,38,46)/t25?,26?,27-,28+,29-,30-,31?,32?,34+/m0/s1.

What are the key properties of [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate?

[(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate has a molecular weight of 781.73 g/mol, XLogP of 1.52, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate is sourced from PubChem (CID 91203071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).