2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate

C50H79Cl3NO11P — CID 23556671

About 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate (PubChem CID 23556671) has the molecular formula C50H79Cl3NO11P and a molecular weight of 1007.51 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
• PubChem CID: 23556671
• Molecular Formula: C50H79Cl3NO11P
• Molecular Weight: 1007.51 g/mol
• Exact Mass: 1005.45
• IUPAC Name: 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
• SMILES: C=CCO[C@H]1O[C@H](CO)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C50H79Cl3NO11P/c1-4-7-9-11-13-15-17-19-21-29-37-58-41(30-24-20-18-16-14-12-10-8-5-2)35-38-59-47-45(54-49(56)61-40-50(51,52)53)48(60-36-6-3)62-44(39-55)46(47)65-66(57,63-42-31-25-22-26-32-42)64-43-33-27-23-28-34-43/h6,22-23,25-28,31-34,41,44-48,55H,3-5,7-21,24,29-30,35-40H2,1-2H3,(H,54,56)/t41-,44-,45-,46-,47-,48+/m1/s1
• InChIKey: KANZMTNOCFJJIQ-WJHVDVGZSA-N
• XLogP: 14.02
• TPSA: 140.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.51
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate (CID 23556671) is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate is C=CCO[C@H]1O[C@H](CO)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate?

The InChIKey is KANZMTNOCFJJIQ-WJHVDVGZSA-N. The full InChI is InChI=1S/C50H79Cl3NO11P/c1-4-7-9-11-13-15-17-19-21-29-37-58-41(30-24-20-18-16-14-12-10-8-5-2)35-38-59-47-45(54-49(56)61-40-50(51,52)53)48(60-36-6-3)62-44(39-55)46(47)65-66(57,63-42-31-25-22-26-32-42)64-43-33-27-23-28-34-43/h6,22-23,25-28,31-34,41,44-48,55H,3-5,7-21,24,29-30,35-40H2,1-2H3,(H,54,56)/t41-,44-,45-,46-,47-,48+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate?

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate has a molecular weight of 1007.51 g/mol, XLogP of 14.02, 38 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate is sourced from PubChem (CID 23556671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).