[1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate

C37H71O12P — CID 165219835

About [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate

[1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate (PubChem CID 165219835) has the molecular formula C37H71O12P and a molecular weight of 738.94 g/mol. Its IUPAC name is [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
• PubChem CID: 165219835
• Molecular Formula: C37H71O12P
• Molecular Weight: 738.94 g/mol
• Exact Mass: 738.47
• IUPAC Name: [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
• SMILES: CCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C37H71O12P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-46-28-30(48-31(38)26-24-22-20-18-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(37)43/h13-14,30,32-37,39-43H,3-12,15-29H2,1-2H3,(H,44,45)/b14-13-
• InChIKey: GZZVAYARZJXXEN-YPKPFQOOSA-N
• XLogP: 6.41
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	6.41
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate?

The IUPAC name of [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate (CID 165219835) is [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate.

What is the SMILES notation for [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate?

The canonical SMILES for [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate is CCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate?

The InChIKey is GZZVAYARZJXXEN-YPKPFQOOSA-N. The full InChI is InChI=1S/C37H71O12P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-46-28-30(48-31(38)26-24-22-20-18-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(37)43/h13-14,30,32-37,39-43H,3-12,15-29H2,1-2H3,(H,44,45)/b14-13-.

What are the key properties of [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate?

[1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate has a molecular weight of 738.94 g/mol, XLogP of 6.41, 32 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-hexadec-9-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate is sourced from PubChem (CID 165219835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).