[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate

C44H77Cl3NO11P — CID 87634316

About [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate

[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate (PubChem CID 87634316) has the molecular formula C44H77Cl3NO11P and a molecular weight of 933.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate
• PubChem CID: 87634316
• Molecular Formula: C44H77Cl3NO11P
• Molecular Weight: 933.43 g/mol
• Exact Mass: 931.43
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OC(=O)CCCCCCCCC/C=C\CCCCCC)C(Cl)(Cl)Cl
• InChI: InChI=1S/C44H77Cl3NO11P/c1-7-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-38(49)57-41-40(53-34-31-36(52-6)29-27-25-14-12-8-2)39(59-60(50,54-32-9-3)55-33-10-4)37(35-51-5)56-42(41)58-43(48)44(45,46)47/h9-10,17-18,36-37,39-42,48H,3-4,7-8,11-16,19-35H2,1-2,5-6H3/b18-17-,48-43+/t36-,37-,39-,40+,41-,42-/m1/s1
• InChIKey: OAKBOKUALFBHRD-IOHXHLTMSA-N
• XLogP: 12.72
• TPSA: 141.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.43
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate (CID 87634316) is [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate is [H]/N=C(/O[C@H]1O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OC(=O)CCCCCCCCC/C=C\CCCCCC)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate?

The InChIKey is OAKBOKUALFBHRD-IOHXHLTMSA-N. The full InChI is InChI=1S/C44H77Cl3NO11P/c1-7-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-38(49)57-41-40(53-34-31-36(52-6)29-27-25-14-12-8-2)39(59-60(50,54-32-9-3)55-33-10-4)37(35-51-5)56-42(41)58-43(48)44(45,46)47/h9-10,17-18,36-37,39-42,48H,3-4,7-8,11-16,19-35H2,1-2,5-6H3/b18-17-,48-43+/t36-,37-,39-,40+,41-,42-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate?

[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate has a molecular weight of 933.43 g/mol, XLogP of 12.72, 38 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 87634316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).