[(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate

C36H52NO9P — CID 89390774

About [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate

[(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate (PubChem CID 89390774) has the molecular formula C36H52NO9P and a molecular weight of 673.78 g/mol. Its IUPAC name is [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate.

Molecular Properties

• Compound Name: [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate
• PubChem CID: 89390774
• Molecular Formula: C36H52NO9P
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.34
• IUPAC Name: [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate
• SMILES: C=CCOP(=O)(OCCCOCC[C@@H](CCCCCCC)OC(=O)CC)OCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H52NO9P/c1-4-7-8-9-10-16-29(46-35(38)6-3)21-26-41-24-15-25-44-47(40,43-23-5-2)45-27-22-37-36(39)42-28-34-32-19-13-11-17-30(32)31-18-12-14-20-33(31)34/h5,11-14,17-20,29,34H,2,4,6-10,15-16,21-28H2,1,3H3,(H,37,39)/t29-,47?/m1/s1
• InChIKey: OALFRSCKPYYWNA-CVNCJCJLSA-N
• XLogP: 8.35
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate?

The IUPAC name of [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate (CID 89390774) is [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate.

What is the SMILES notation for [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate?

The canonical SMILES for [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate is C=CCOP(=O)(OCCCOCC[C@@H](CCCCCCC)OC(=O)CC)OCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate?

The InChIKey is OALFRSCKPYYWNA-CVNCJCJLSA-N. The full InChI is InChI=1S/C36H52NO9P/c1-4-7-8-9-10-16-29(46-35(38)6-3)21-26-41-24-15-25-44-47(40,43-23-5-2)45-27-22-37-36(39)42-28-34-32-19-13-11-17-30(32)31-18-12-14-20-33(31)34/h5,11-14,17-20,29,34H,2,4,6-10,15-16,21-28H2,1,3H3,(H,37,39)/t29-,47?/m1/s1.

What are the key properties of [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate?

[(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate has a molecular weight of 673.78 g/mol, XLogP of 8.35, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] propanoate is sourced from PubChem (CID 89390774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).