[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate

C17H33O12P — CID 138280883

About [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate

[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate (PubChem CID 138280883) has the molecular formula C17H33O12P and a molecular weight of 460.41 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate
• PubChem CID: 138280883
• Molecular Formula: C17H33O12P
• Molecular Weight: 460.41 g/mol
• Exact Mass: 460.17
• IUPAC Name: [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate
• SMILES: CCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C17H33O12P/c1-2-3-4-5-6-7-11(19)27-8-10(18)9-28-30(25,26)29-17-15(23)13(21)12(20)14(22)16(17)24/h10,12-18,20-24H,2-9H2,1H3,(H,25,26)
• InChIKey: VLNIYXYWZJMULL-UHFFFAOYSA-N
• XLogP: -1.43
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate (CID 138280883) is [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate is CCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate?

The InChIKey is VLNIYXYWZJMULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33O12P/c1-2-3-4-5-6-7-11(19)27-8-10(18)9-28-30(25,26)29-17-15(23)13(21)12(20)14(22)16(17)24/h10,12-18,20-24H,2-9H2,1H3,(H,25,26).

What are the key properties of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate?

[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate has a molecular weight of 460.41 g/mol, XLogP of -1.43, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] octanoate is sourced from PubChem (CID 138280883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).