[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate

C25H46O16P2 — CID 155818542

About [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate (PubChem CID 155818542) has the molecular formula C25H46O16P2 and a molecular weight of 664.57 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate
• PubChem CID: 155818542
• Molecular Formula: C25H46O16P2
• Molecular Weight: 664.57 g/mol
• Exact Mass: 664.23
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate
• SMILES: C=CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H46O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h4,17,20-25,28-31H,2-3,5-16H2,1H3,(H,35,36)(H2,32,33,34)/t17-,20-,21+,22-,23-,24?,25?/m1/s1
• InChIKey: UMAQMTHLTAFJIE-NWIWAUOTSA-N
• XLogP: 1.38
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.57
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate (CID 155818542) is [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate is C=CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate?

The InChIKey is UMAQMTHLTAFJIE-NWIWAUOTSA-N. The full InChI is InChI=1S/C25H46O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h4,17,20-25,28-31H,2-3,5-16H2,1H3,(H,35,36)(H2,32,33,34)/t17-,20-,21+,22-,23-,24?,25?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate?

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate has a molecular weight of 664.57 g/mol, XLogP of 1.38, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-oct-7-enoyloxypropyl] octanoate is sourced from PubChem (CID 155818542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).