[1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate

C14H25O13P — CID 138117103

About [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate

[1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate (PubChem CID 138117103) has the molecular formula C14H25O13P and a molecular weight of 432.32 g/mol. Its IUPAC name is [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate.

Molecular Properties

• Compound Name: [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate
• PubChem CID: 138117103
• Molecular Formula: C14H25O13P
• Molecular Weight: 432.32 g/mol
• Exact Mass: 432.10
• IUPAC Name: [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate
• SMILES: CCC(=O)OC(COC(C)=O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C14H25O13P/c1-3-8(16)26-7(4-24-6(2)15)5-25-28(22,23)27-14-12(20)10(18)9(17)11(19)13(14)21/h7,9-14,17-21H,3-5H2,1-2H3,(H,22,23)
• InChIKey: ADXAPIGGJVYFJU-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	432.32
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate?

The IUPAC name of [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate (CID 138117103) is [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate.

What is the SMILES notation for [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate?

The canonical SMILES for [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate is CCC(=O)OC(COC(C)=O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate?

The InChIKey is ADXAPIGGJVYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O13P/c1-3-8(16)26-7(4-24-6(2)15)5-25-28(22,23)27-14-12(20)10(18)9(17)11(19)13(14)21/h7,9-14,17-21H,3-5H2,1-2H3,(H,22,23).

What are the key properties of [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate?

[1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate has a molecular weight of 432.32 g/mol, XLogP of -2.81, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate is sourced from PubChem (CID 138117103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).