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

C31H53NO10 — CID 7154815

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

[(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 7154815) has the molecular formula C31H53NO10 and a molecular weight of 599.76 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 7154815
• Molecular Formula: C31H53NO10
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.37
• IUPAC Name: [(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)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/C31H53NO10/c1-27(2,3)22(33)32-21-20(42-26(37)31(13,14)15)19(41-25(36)30(10,11)12)18(40-24(35)29(7,8)9)17(39-21)16-38-23(34)28(4,5)6/h17-21H,16H2,1-15H3,(H,32,33)/t17-,18+,19+,20-,21+/m0/s1
• InChIKey: RKRAMKLHHDYVOP-XIYVOTBMSA-N
• XLogP: 4.34
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 7154815) is [(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)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 [(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is RKRAMKLHHDYVOP-XIYVOTBMSA-N. The full InChI is InChI=1S/C31H53NO10/c1-27(2,3)22(33)32-21-20(42-26(37)31(13,14)15)19(41-25(36)30(10,11)12)18(40-24(35)29(7,8)9)17(39-21)16-38-23(34)28(4,5)6/h17-21H,16H2,1-15H3,(H,32,33)/t17-,18+,19+,20-,21+/m0/s1.

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

[(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 599.76 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 7154815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).