[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

C37H67O15P — CID 134812418

About [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate (PubChem CID 134812418) has the molecular formula C37H67O15P and a molecular weight of 782.90 g/mol. Its IUPAC name is [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
• PubChem CID: 134812418
• Molecular Formula: C37H67O15P
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.42
• IUPAC Name: [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC(O)/C=C/C=O
• InChI: InChI=1S/C37H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(40)49-26-29(51-31(41)24-19-16-13-14-17-21-28(39)22-20-25-38)27-50-53(47,48)52-37-35(45)33(43)32(42)34(44)36(37)46/h20,22,25,28-29,32-37,39,42-46H,2-19,21,23-24,26-27H2,1H3,(H,47,48)/b22-20+/t28?,29-,32?,33-,34?,35?,36?,37?/m1/s1
• InChIKey: MDYCMISPNUGJNJ-WACCAZGTSA-N
• XLogP: 4.09
• TPSA: 246.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?

The IUPAC name of [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate (CID 134812418) is [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC(O)/C=C/C=O.

What is the InChIKey of [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?

The InChIKey is MDYCMISPNUGJNJ-WACCAZGTSA-N. The full InChI is InChI=1S/C37H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(40)49-26-29(51-31(41)24-19-16-13-14-17-21-28(39)22-20-25-38)27-50-53(47,48)52-37-35(45)33(43)32(42)34(44)36(37)46/h20,22,25,28-29,32-37,39,42-46H,2-19,21,23-24,26-27H2,1H3,(H,47,48)/b22-20+/t28?,29-,32?,33-,34?,35?,36?,37?/m1/s1.

What are the key properties of [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?

[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate has a molecular weight of 782.90 g/mol, XLogP of 4.09, 32 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 134812418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).