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

C44H79Cl3NO10P — CID 87632726

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

[(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 87632726) has the molecular formula C44H79Cl3NO10P and a molecular weight of 919.45 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 87632726
• Molecular Formula: C44H79Cl3NO10P
• Molecular Weight: 919.45 g/mol
• Exact Mass: 917.45
• IUPAC Name: [(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/OC1O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OCCCCCCCCCC/C=C\CCCCCC)C(Cl)(Cl)Cl
• InChI: InChI=1S/C44H79Cl3NO10P/c1-7-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-34-52-41-40(53-35-31-37(51-6)30-28-26-14-12-8-2)39(58-59(49,54-32-9-3)55-33-10-4)38(36-50-5)56-42(41)57-43(48)44(45,46)47/h9-10,17-18,37-42,48H,3-4,7-8,11-16,19-36H2,1-2,5-6H3/b18-17-,48-43+/t37-,38-,39-,40+,41-,42?/m1/s1
• InChIKey: BRMLGWXQGZCCIS-QRCGWJRASA-N
• XLogP: 13.19
• TPSA: 123.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.45
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate (CID 87632726) is [(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate.

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

The canonical SMILES for [(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OCCCCCCCCCC/C=C\CCCCCC)C(Cl)(Cl)Cl.

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

The InChIKey is BRMLGWXQGZCCIS-QRCGWJRASA-N. The full InChI is InChI=1S/C44H79Cl3NO10P/c1-7-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-34-52-41-40(53-35-31-37(51-6)30-28-26-14-12-8-2)39(58-59(49,54-32-9-3)55-33-10-4)38(36-50-5)56-42(41)57-43(48)44(45,46)47/h9-10,17-18,37-42,48H,3-4,7-8,11-16,19-36H2,1-2,5-6H3/b18-17-,48-43+/t37-,38-,39-,40+,41-,42?/m1/s1.

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

[(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 919.45 g/mol, XLogP of 13.19, 39 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 87632726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).