[(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C39H65NO10 — CID 11039808

About [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11039808) has the molecular formula C39H65NO10 and a molecular weight of 707.95 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 11039808
• Molecular Formula: C39H65NO10
• Molecular Weight: 707.95 g/mol
• Exact Mass: 707.46
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCC[C@H]1CC(=O)[C@@H]2[C@H](C)CCC[C@H]2N1[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/C39H65NO10/c1-15-17-23-20-25(41)27-22(2)18-16-19-24(27)40(23)31-30(50-35(45)39(12,13)14)29(49-34(44)38(9,10)11)28(48-33(43)37(6,7)8)26(47-31)21-46-32(42)36(3,4)5/h22-24,26-31H,15-21H2,1-14H3/t22-,23+,24-,26-,27-,28+,29+,30-,31-/m1/s1
• InChIKey: KDCIAWJILYPRKT-CAADLIOISA-N
• XLogP: 6.42
• TPSA: 134.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.95
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 11039808) is [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-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-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CCC[C@H]1CC(=O)[C@@H]2[C@H](C)CCC[C@H]2N1[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-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is KDCIAWJILYPRKT-CAADLIOISA-N. The full InChI is InChI=1S/C39H65NO10/c1-15-17-23-20-25(41)27-22(2)18-16-19-24(27)40(23)31-30(50-35(45)39(12,13)14)29(49-34(44)38(9,10)11)28(48-33(43)37(6,7)8)26(47-31)21-46-32(42)36(3,4)5/h22-24,26-31H,15-21H2,1-14H3/t22-,23+,24-,26-,27-,28+,29+,30-,31-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 707.95 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(2S,4aR,5R,8aR)-5-methyl-4-oxo-2-propyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11039808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).