[(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate

C32H48O13 — CID 126595860

About [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate

[(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 126595860) has the molecular formula C32H48O13 and a molecular weight of 640.72 g/mol. Its IUPAC name is [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

• Compound Name: [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
• PubChem CID: 126595860
• Molecular Formula: C32H48O13
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.31
• IUPAC Name: [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
• 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
• InChI: InChI=1S/C32H48O13/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/h24-26,29,33H,1,3,5,7-20H2,2,4,6H3/t24-,25+,26?,29?/m0/s1
• InChIKey: CRIHFGLOHVXYJP-LVCOASFDSA-N
• XLogP: 3.76
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	3.76
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate?

The IUPAC name of [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate (CID 126595860) is [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate.

What is the SMILES notation for [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate?

The canonical SMILES for [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate 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.

What is the InChIKey of [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate?

The InChIKey is CRIHFGLOHVXYJP-LVCOASFDSA-N. The full InChI is InChI=1S/C32H48O13/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/h24-26,29,33H,1,3,5,7-20H2,2,4,6H3/t24-,25+,26?,29?/m0/s1.

What are the key properties of [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate?

[(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 640.72 g/mol, XLogP of 3.76, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 126595860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).