[(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate

C56H99NO9Si — CID 22876208

About [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate

[(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate (PubChem CID 22876208) has the molecular formula C56H99NO9Si and a molecular weight of 958.49 g/mol. Its IUPAC name is [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
• PubChem CID: 22876208
• Molecular Formula: C56H99NO9Si
• Molecular Weight: 958.49 g/mol
• Exact Mass: 957.71
• IUPAC Name: [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H99NO9Si/c1-10-12-14-16-18-20-22-24-26-28-30-32-37-41-47(63-53(60)45-39-35-34-36-40-45)46(57-49(58)42-38-33-31-29-27-25-23-21-19-17-15-13-11-2)43-61-54-50(59)52-51(65-56(6,7)66-52)48(64-54)44-62-67(8,9)55(3,4)5/h34-37,39-41,46-48,50-52,54,59H,10-33,38,42-44H2,1-9H3,(H,57,58)/b41-37+/t46-,47+,48+,50+,51-,52+,54-/m0/s1
• InChIKey: ZTIZOIKSZTVALN-NGWAQMRBSA-N
• XLogP: 14.08
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.49
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate?

The IUPAC name of [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate (CID 22876208) is [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate.

What is the SMILES notation for [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate?

The canonical SMILES for [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate?

The InChIKey is ZTIZOIKSZTVALN-NGWAQMRBSA-N. The full InChI is InChI=1S/C56H99NO9Si/c1-10-12-14-16-18-20-22-24-26-28-30-32-37-41-47(63-53(60)45-39-35-34-36-40-45)46(57-49(58)42-38-33-31-29-27-25-23-21-19-17-15-13-11-2)43-61-54-50(59)52-51(65-56(6,7)66-52)48(64-54)44-62-67(8,9)55(3,4)5/h34-37,39-41,46-48,50-52,54,59H,10-33,38,42-44H2,1-9H3,(H,57,58)/b41-37+/t46-,47+,48+,50+,51-,52+,54-/m0/s1.

What are the key properties of [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate?

[(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate has a molecular weight of 958.49 g/mol, XLogP of 14.08, 37 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate is sourced from PubChem (CID 22876208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).