[(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate

C36H48O18 — CID 118460578

About [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate

[(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate (PubChem CID 118460578) has the molecular formula C36H48O18 and a molecular weight of 768.76 g/mol. Its IUPAC name is [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate
• PubChem CID: 118460578
• Molecular Formula: C36H48O18
• Molecular Weight: 768.76 g/mol
• Exact Mass: 768.28
• IUPAC Name: [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate
• SMILES: C=CC(=O)OCCCCC(=O)OC1OC[C@@H](OC(=O)CCCCOC(=O)C=C)[C@H](OC(=O)CCCCOC(=O)C=O)[C@H]1OC(=O)CCCCOC(=O)C=C
• InChI: InChI=1S/C36H48O18/c1-4-26(38)46-19-11-7-15-29(41)51-25-24-50-36(54-32(44)18-10-13-21-48-28(40)6-3)35(53-31(43)17-8-12-20-47-27(39)5-2)34(25)52-30(42)16-9-14-22-49-33(45)23-37/h4-6,23,25,34-36H,1-3,7-22,24H2/t25-,34+,35-,36?/m1/s1
• InChIKey: PZSPDIWSOCVCTB-ZIXDAOJYSA-N
• XLogP: 2.23
• TPSA: 236.70 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.76
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate?

The IUPAC name of [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate (CID 118460578) is [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate.

What is the SMILES notation for [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate?

The canonical SMILES for [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate is C=CC(=O)OCCCCC(=O)OC1OC[C@@H](OC(=O)CCCCOC(=O)C=C)[C@H](OC(=O)CCCCOC(=O)C=O)[C@H]1OC(=O)CCCCOC(=O)C=C.

What is the InChIKey of [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate?

The InChIKey is PZSPDIWSOCVCTB-ZIXDAOJYSA-N. The full InChI is InChI=1S/C36H48O18/c1-4-26(38)46-19-11-7-15-29(41)51-25-24-50-36(54-32(44)18-10-13-21-48-28(40)6-3)35(53-31(43)17-8-12-20-47-27(39)5-2)34(25)52-30(42)16-9-14-22-49-33(45)23-37/h4-6,23,25,34-36H,1-3,7-22,24H2/t25-,34+,35-,36?/m1/s1.

What are the key properties of [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate?

[(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate has a molecular weight of 768.76 g/mol, XLogP of 2.23, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate is sourced from PubChem (CID 118460578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).