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

C32H63O12P — CID 165199925

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

[1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate (PubChem CID 165199925) has the molecular formula C32H63O12P and a molecular weight of 670.82 g/mol. Its IUPAC name is [1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate.

Molecular Properties

• Compound Name: [1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate
• PubChem CID: 165199925
• Molecular Formula: C32H63O12P
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.41
• IUPAC Name: [1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate
• SMILES: CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C32H63O12P/c1-3-5-7-9-11-13-14-16-18-20-22-41-23-25(43-26(33)21-19-17-15-12-10-8-6-4-2)24-42-45(39,40)44-32-30(37)28(35)27(34)29(36)31(32)38/h25,27-32,34-38H,3-24H2,1-2H3,(H,39,40)
• InChIKey: CYHQOZARKCAAOM-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	6
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 [1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate?

The IUPAC name of [1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate (CID 165199925) is [1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate.

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

The canonical SMILES for [1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate is CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC.

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

The InChIKey is CYHQOZARKCAAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63O12P/c1-3-5-7-9-11-13-14-16-18-20-22-41-23-25(43-26(33)21-19-17-15-12-10-8-6-4-2)24-42-45(39,40)44-32-30(37)28(35)27(34)29(36)31(32)38/h25,27-32,34-38H,3-24H2,1-2H3,(H,39,40).

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

[1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate has a molecular weight of 670.82 g/mol, XLogP of 4.69, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate is sourced from PubChem (CID 165199925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).