[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate

C25H48O16P2 — CID 171126455

About [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate

[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate (PubChem CID 171126455) has the molecular formula C25H48O16P2 and a molecular weight of 666.59 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
• PubChem CID: 171126455
• Molecular Formula: C25H48O16P2
• Molecular Weight: 666.59 g/mol
• Exact Mass: 666.24
• IUPAC Name: [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
• SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)[C@@H](O)C(O)[C@H]1O)OC(=O)CCCCCCC
• InChI: InChI=1S/C25H48O16P2/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)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20?,21+,22-,23?,24-,25+/m1/s1
• InChIKey: LKXJHTKDXMQMDM-QZXQSBQTSA-N
• XLogP: 1.60
• 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	666.59
LogP ≤ 5	1.60
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate (CID 171126455) is [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate?

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

What is the InChIKey of [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate?

The InChIKey is LKXJHTKDXMQMDM-QZXQSBQTSA-N. The full InChI is InChI=1S/C25H48O16P2/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)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(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-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate?

[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate has a molecular weight of 666.59 g/mol, XLogP of 1.60, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate is sourced from PubChem (CID 171126455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).