[(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate

C40H40N2O11 — CID 6613811

About [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate (PubChem CID 6613811) has the molecular formula C40H40N2O11 and a molecular weight of 724.76 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
• PubChem CID: 6613811
• Molecular Formula: C40H40N2O11
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.26
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
• SMILES: C=CC[C@H](Cc1nc2ccccc2o1)C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)[C@H](CC=C)Cc1nc2ccccc2o1
• InChI: InChI=1S/C40H40N2O11/c1-4-13-25(21-32-41-27-17-9-11-19-29(27)48-32)38(45)51-34-31(23-43)50-40(47-3)36(53-37(44)24-15-7-6-8-16-24)35(34)52-39(46)26(14-5-2)22-33-42-28-18-10-12-20-30(28)49-33/h4-12,15-20,25-26,31,34-36,40,43H,1-2,13-14,21-23H2,3H3/t25-,26-,31-,34-,35+,36-,40+/m1/s1
• InChIKey: AVUBCYJAQZZATQ-BMKGFOPASA-N
• XLogP: 5.55
• TPSA: 169.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate (CID 6613811) is [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate is C=CC[C@H](Cc1nc2ccccc2o1)C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)[C@H](CC=C)Cc1nc2ccccc2o1.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate?

The InChIKey is AVUBCYJAQZZATQ-BMKGFOPASA-N. The full InChI is InChI=1S/C40H40N2O11/c1-4-13-25(21-32-41-27-17-9-11-19-29(27)48-32)38(45)51-34-31(23-43)50-40(47-3)36(53-37(44)24-15-7-6-8-16-24)35(34)52-39(46)26(14-5-2)22-33-42-28-18-10-12-20-30(28)49-33/h4-12,15-20,25-26,31,34-36,40,43H,1-2,13-14,21-23H2,3H3/t25-,26-,31-,34-,35+,36-,40+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate?

[(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate has a molecular weight of 724.76 g/mol, XLogP of 5.55, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 6613811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).