[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate

C22H37N2O9P — CID 58664507

About [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 58664507) has the molecular formula C22H37N2O9P and a molecular weight of 504.52 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
• PubChem CID: 58664507
• Molecular Formula: C22H37N2O9P
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.22
• IUPAC Name: [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OP(OCCC#N)N(C(C)C)C(C)C)C(C)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C22H37N2O9P/c1-13(2)24(14(3)4)34(29-11-9-10-23)33-22-15(5)20(30-17(7)26)21(31-18(8)27)19(32-22)12-28-16(6)25/h13-15,19-22H,9,11-12H2,1-8H3
• InChIKey: YFTUACIZMKDUDQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 133.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate (CID 58664507) is [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(OP(OCCC#N)N(C(C)C)C(C)C)C(C)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate?

The InChIKey is YFTUACIZMKDUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N2O9P/c1-13(2)24(14(3)4)34(29-11-9-10-23)33-22-15(5)20(30-17(7)26)21(31-18(8)27)19(32-22)12-28-16(6)25/h13-15,19-22H,9,11-12H2,1-8H3.

What are the key properties of [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate?

[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 504.52 g/mol, XLogP of 3.07, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58664507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).