2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate

C24H42N2O9 — CID 22086380

IUPAC2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate
SMILESCOC(C(=O)NC1CCC(OC(=O)OCC(C)(C)C)CNC1=O)C(O)C(O)C(O)/C=C/C(C)(C)C
InChIInChI=1S/C24H42N2O9/c1-23(2,3)11-10-16(27)17(28)18(29)19(33-7)21(31)26-15-9-8-14(12-25-20(15)30)35-22(32)34-13-24(4,5)6/h10-11,14-19,27-29H,8-9,12-13H2,1-7H3,(H,25,30)(H,26,31)/b11-10+
InChIKeyMEIWJIXCLJKHKJ-ZHACJKMWSA-N
MW502.61 g/mol
LogP0.65
Rot. Bonds9

About 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate

2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate (PubChem CID 22086380) has the molecular formula C24H42N2O9 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate.

Molecular Properties

Compound Name2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate
PubChem CID22086380
Molecular FormulaC24H42N2O9
Molecular Weight502.61 g/mol
Exact Mass502.29
IUPAC Name2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate
SMILESCOC(C(=O)NC1CCC(OC(=O)OCC(C)(C)C)CNC1=O)C(O)C(O)C(O)/C=C/C(C)(C)C
InChIInChI=1S/C24H42N2O9/c1-23(2,3)11-10-16(27)17(28)18(29)19(33-7)21(31)26-15-9-8-14(12-25-20(15)30)35-22(32)34-13-24(4,5)6/h10-11,14-19,27-29H,8-9,12-13H2,1-7H3,(H,25,30)(H,26,31)/b11-10+
InChIKeyMEIWJIXCLJKHKJ-ZHACJKMWSA-N
XLogP0.65
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate?
The IUPAC name of 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate (CID 22086380) is 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate.
What is the SMILES notation for 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate?
The canonical SMILES for 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate is COC(C(=O)NC1CCC(OC(=O)OCC(C)(C)C)CNC1=O)C(O)C(O)C(O)/C=C/C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate?
The InChIKey is MEIWJIXCLJKHKJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H42N2O9/c1-23(2,3)11-10-16(27)17(28)18(29)19(33-7)21(31)26-15-9-8-14(12-25-20(15)30)35-22(32)34-13-24(4,5)6/h10-11,14-19,27-29H,8-9,12-13H2,1-7H3,(H,25,30)(H,26,31)/b11-10+.
What are the key properties of 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate?
2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate has a molecular weight of 502.61 g/mol, XLogP of 0.65, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate is sourced from PubChem (CID 22086380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).