[3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate

C23H43O20P3 — CID 10169213

About [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate

[3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate (PubChem CID 10169213) has the molecular formula C23H43O20P3 and a molecular weight of 732.50 g/mol. Its IUPAC name is [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate.

Molecular Properties

• Compound Name: [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
• PubChem CID: 10169213
• Molecular Formula: C23H43O20P3
• Molecular Weight: 732.50 g/mol
• Exact Mass: 732.16
• IUPAC Name: [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
• SMILES: CCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OC(C)=O)OC(=O)CCCCC
• InChI: InChI=1S/C23H43O20P3/c1-4-6-8-10-16(25)37-12-15(40-17(26)11-9-7-5-2)13-38-46(35,36)43-21-19(28)23(42-45(32,33)34)22(41-44(29,30)31)18(27)20(21)39-14(3)24/h15,18-23,27-28H,4-13H2,1-3H3,(H,35,36)(H2,29,30,31)(H2,32,33,34)
• InChIKey: RJKLCSDCQXEUTD-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 308.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.50
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate?

The IUPAC name of [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate (CID 10169213) is [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate.

What is the SMILES notation for [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate?

The canonical SMILES for [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate is CCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OC(C)=O)OC(=O)CCCCC.

What is the InChIKey of [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate?

The InChIKey is RJKLCSDCQXEUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43O20P3/c1-4-6-8-10-16(25)37-12-15(40-17(26)11-9-7-5-2)13-38-46(35,36)43-21-19(28)23(42-45(32,33)34)22(41-44(29,30)31)18(27)20(21)39-14(3)24/h15,18-23,27-28H,4-13H2,1-3H3,(H,35,36)(H2,29,30,31)(H2,32,33,34).

What are the key properties of [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate?

[3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate has a molecular weight of 732.50 g/mol, XLogP of 0.73, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate is sourced from PubChem (CID 10169213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).