[3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate

C24H45O19P3 — CID 10123033

About [3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate

[3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate (PubChem CID 10123033) has the molecular formula C24H45O19P3 and a molecular weight of 730.53 g/mol. Its IUPAC name is [3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate.

Molecular Properties

• Compound Name: [3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
• PubChem CID: 10123033
• Molecular Formula: C24H45O19P3
• Molecular Weight: 730.53 g/mol
• Exact Mass: 730.18
• IUPAC Name: [3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
• SMILES: C=CCOC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
• InChI: InChI=1S/C24H45O19P3/c1-4-7-9-11-17(25)38-14-16(40-18(26)12-10-8-5-2)15-39-46(35,36)43-22-20(28)24(42-45(32,33)34)23(41-44(29,30)31)19(27)21(22)37-13-6-3/h6,16,19-24,27-28H,3-5,7-15H2,1-2H3,(H,35,36)(H2,29,30,31)(H2,32,33,34)
• InChIKey: VMZXYAFUEVXXHQ-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 291.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.53
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 [3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate?

The IUPAC name of [3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate (CID 10123033) is [3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate.

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

The canonical SMILES for [3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate is C=CCOC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)OCC(COC(=O)CCCCC)OC(=O)CCCCC.

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

The InChIKey is VMZXYAFUEVXXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45O19P3/c1-4-7-9-11-17(25)38-14-16(40-18(26)12-10-8-5-2)15-39-46(35,36)43-22-20(28)24(42-45(32,33)34)23(41-44(29,30)31)19(27)21(22)37-13-6-3/h6,16,19-24,27-28H,3-5,7-15H2,1-2H3,(H,35,36)(H2,29,30,31)(H2,32,33,34).

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

[3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate has a molecular weight of 730.53 g/mol, XLogP of 1.37, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2,5-dihydroxy-3,4-diphosphonooxy-6-prop-2-enoxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate is sourced from PubChem (CID 10123033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).