[(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate

C22H36O13 — CID 10097769

About [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate

[(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate (PubChem CID 10097769) has the molecular formula C22H36O13 and a molecular weight of 508.52 g/mol. Its IUPAC name is [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate
• PubChem CID: 10097769
• Molecular Formula: C22H36O13
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.22
• IUPAC Name: [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H]2OCCOCCOCCOCCOCCO[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O
• InChI: InChI=1S/C22H36O13/c1-15(23)32-14-18-19-20(33-16(2)24)21(34-17(3)25)22(35-18)31-13-11-29-9-7-27-5-4-26-6-8-28-10-12-30-19/h18-22H,4-14H2,1-3H3/t18-,19-,20+,21-,22+/m1/s1
• InChIKey: SBIWNOKWZOIXOR-BDHVOXNPSA-N
• XLogP: -0.38
• TPSA: 143.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate?

The IUPAC name of [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate (CID 10097769) is [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate.

What is the SMILES notation for [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate?

The canonical SMILES for [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2OCCOCCOCCOCCOCCO[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O.

What is the InChIKey of [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate?

The InChIKey is SBIWNOKWZOIXOR-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H36O13/c1-15(23)32-14-18-19-20(33-16(2)24)21(34-17(3)25)22(35-18)31-13-11-29-9-7-27-5-4-26-6-8-28-10-12-30-19/h18-22H,4-14H2,1-3H3/t18-,19-,20+,21-,22+/m1/s1.

What are the key properties of [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate?

[(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate has a molecular weight of 508.52 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate is sourced from PubChem (CID 10097769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).