[(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate

C61H86O26 — CID 145100505

About [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate

[(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate (PubChem CID 145100505) has the molecular formula C61H86O26 and a molecular weight of 1235.33 g/mol. Its IUPAC name is [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate.

Molecular Properties

• Compound Name: [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate
• PubChem CID: 145100505
• Molecular Formula: C61H86O26
• Molecular Weight: 1235.33 g/mol
• Exact Mass: 1234.54
• IUPAC Name: [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate
• SMILES: C=C(C)C(=O)OCCCCC(=O)OC1C[C@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)CO1.C=CC(=O)OCCCCC(=O)OC1C[C@H](OC(=O)CCCCOC(=O)C=C)[C@H](OC(=O)CCCCOC(=O)C=C)CO1
• InChI: InChI=1S/C32H46O13.C29H40O13/c1-21(2)30(36)39-16-10-7-13-26(33)43-24-19-29(45-28(35)15-9-12-18-41-32(38)23(5)6)42-20-25(24)44-27(34)14-8-11-17-40-31(37)22(3)4;1-4-23(30)36-16-10-7-13-26(33)40-21-19-29(42-28(35)15-9-12-18-38-25(32)6-3)39-20-22(21)41-27(34)14-8-11-17-37-24(31)5-2/h24-25,29H,1,3,5,7-20H2,2,4,6H3;4-6,21-22,29H,1-3,7-20H2/t24-,25+,29?;21-,22+,29?/m00/s1
• InChIKey: GKCQUQHSSHGZOR-QSYXCAPGSA-N
• XLogP: 6.77
• TPSA: 334.06 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.33
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate?

The IUPAC name of [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate (CID 145100505) is [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate.

What is the SMILES notation for [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate?

The canonical SMILES for [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate is C=C(C)C(=O)OCCCCC(=O)OC1C[C@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)CO1.C=CC(=O)OCCCCC(=O)OC1C[C@H](OC(=O)CCCCOC(=O)C=C)[C@H](OC(=O)CCCCOC(=O)C=C)CO1.

What is the InChIKey of [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate?

The InChIKey is GKCQUQHSSHGZOR-QSYXCAPGSA-N. The full InChI is InChI=1S/C32H46O13.C29H40O13/c1-21(2)30(36)39-16-10-7-13-26(33)43-24-19-29(45-28(35)15-9-12-18-41-32(38)23(5)6)42-20-25(24)44-27(34)14-8-11-17-40-31(37)22(3)4;1-4-23(30)36-16-10-7-13-26(33)40-21-19-29(42-28(35)15-9-12-18-38-25(32)6-3)39-20-22(21)41-27(34)14-8-11-17-37-24(31)5-2/h24-25,29H,1,3,5,7-20H2,2,4,6H3;4-6,21-22,29H,1-3,7-20H2/t24-,25+,29?;21-,22+,29?/m00/s1.

What are the key properties of [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate?

[(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate has a molecular weight of 1235.33 g/mol, XLogP of 6.77, 42 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate is sourced from PubChem (CID 145100505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).