[(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate

C37H52O17 — CID 137428540

About [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate

[(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate (PubChem CID 137428540) has the molecular formula C37H52O17 and a molecular weight of 768.81 g/mol. Its IUPAC name is [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate.

Molecular Properties

• Compound Name: [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate
• PubChem CID: 137428540
• Molecular Formula: C37H52O17
• Molecular Weight: 768.81 g/mol
• Exact Mass: 768.32
• IUPAC Name: [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate
• SMILES: C=CC(=O)OCCCCC(=O)OC1OC[C@@H](OC(=O)CCCCOC(=O)C=C)C(OC(=O)CCCCOC(=O)C=C)[C@H]1OC(=O)CCCCOC(O)C=C
• InChI: InChI=1S/C37H52O17/c1-5-27(38)46-21-13-9-17-31(42)51-26-25-50-37(54-34(45)20-12-16-24-49-30(41)8-4)36(53-33(44)19-11-15-23-48-29(40)7-3)35(26)52-32(43)18-10-14-22-47-28(39)6-2/h5-8,26,29,35-37,40H,1-4,9-25H2/t26-,29?,35?,36-,37?/m1/s1
• InChIKey: PWGBZSSBSYJHBR-TWHPMYFBSA-N
• XLogP: 3.01
• TPSA: 222.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.81
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate?

The IUPAC name of [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate (CID 137428540) is [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate.

What is the SMILES notation for [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate?

The canonical SMILES for [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate is C=CC(=O)OCCCCC(=O)OC1OC[C@@H](OC(=O)CCCCOC(=O)C=C)C(OC(=O)CCCCOC(=O)C=C)[C@H]1OC(=O)CCCCOC(O)C=C.

What is the InChIKey of [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate?

The InChIKey is PWGBZSSBSYJHBR-TWHPMYFBSA-N. The full InChI is InChI=1S/C37H52O17/c1-5-27(38)46-21-13-9-17-31(42)51-26-25-50-37(54-34(45)20-12-16-24-49-30(41)8-4)36(53-33(44)19-11-15-23-48-29(40)7-3)35(26)52-32(43)18-10-14-22-47-28(39)6-2/h5-8,26,29,35-37,40H,1-4,9-25H2/t26-,29?,35?,36-,37?/m1/s1.

What are the key properties of [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate?

[(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate has a molecular weight of 768.81 g/mol, XLogP of 3.01, 29 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate is sourced from PubChem (CID 137428540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).