[(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C36H63NO9 — CID 177406704

About [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 177406704) has the molecular formula C36H63NO9 and a molecular weight of 653.90 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 177406704
• Molecular Formula: C36H63NO9
• Molecular Weight: 653.90 g/mol
• Exact Mass: 653.45
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCCCCCCCC/C=N\[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C36H63NO9/c1-14-15-16-17-18-19-20-21-22-37-28-27(46-32(41)36(11,12)13)26(45-31(40)35(8,9)10)25(44-30(39)34(5,6)7)24(43-28)23-42-29(38)33(2,3)4/h22,24-28H,14-21,23H2,1-13H3/b37-22-/t24-,25+,26+,27-,28-/m1/s1
• InChIKey: MFIAUUZKXDPWRF-UWEYNYQTSA-N
• XLogP: 7.39
• TPSA: 126.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.90
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 177406704) is [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CCCCCCCCC/C=N\[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is MFIAUUZKXDPWRF-UWEYNYQTSA-N. The full InChI is InChI=1S/C36H63NO9/c1-14-15-16-17-18-19-20-21-22-37-28-27(46-32(41)36(11,12)13)26(45-31(40)35(8,9)10)25(44-30(39)34(5,6)7)24(43-28)23-42-29(38)33(2,3)4/h22,24-28H,14-21,23H2,1-13H3/b37-22-/t24-,25+,26+,27-,28-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 653.90 g/mol, XLogP of 7.39, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(Z)-decylideneamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177406704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).