[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C32H53NO9 — CID 10940980

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

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10940980) has the molecular formula C32H53NO9 and a molecular weight of 595.77 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 10940980
• Molecular Formula: C32H53NO9
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.37
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: C=CCCC/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/C32H53NO9/c1-14-15-16-17-18-33-24-23(42-28(37)32(11,12)13)22(41-27(36)31(8,9)10)21(40-26(35)30(5,6)7)20(39-24)19-38-25(34)29(2,3)4/h14,18,20-24H,1,15-17,19H2,2-13H3/b33-18+/t20-,21+,22+,23-,24-/m1/s1
• InChIKey: CKVRLBQHOBNQBY-BERIHFRYSA-N
• XLogP: 5.60
• TPSA: 126.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	5.60
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10940980) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate is C=CCCC/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)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is CKVRLBQHOBNQBY-BERIHFRYSA-N. The full InChI is InChI=1S/C32H53NO9/c1-14-15-16-17-18-33-24-23(42-28(37)32(11,12)13)22(41-27(36)31(8,9)10)21(40-26(35)30(5,6)7)20(39-24)19-38-25(34)29(2,3)4/h14,18,20-24H,1,15-17,19H2,2-13H3/b33-18+/t20-,21+,22+,23-,24-/m1/s1.

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

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 595.77 g/mol, XLogP of 5.60, 10 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)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(E)-hex-5-enylideneamino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10940980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).