diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate

C31H49NO9 — CID 10483325

IUPACdiethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate
SMILESCCCCC[C@@H](/C=C/C1C(C(C(=O)OCC)C(=O)OCC)CC(=O)[C@@H]1C/C=N/[C@@H](CC(C)C)C(=O)OC)OC(C)=O
InChIInChI=1S/C31H49NO9/c1-8-11-12-13-22(41-21(6)33)14-15-23-24(16-17-32-26(18-20(4)5)29(35)38-7)27(34)19-25(23)28(30(36)39-9-2)31(37)40-10-3/h14-15,17,20,22-26,28H,8-13,16,18-19H2,1-7H3/b15-14+,32-17+/t22-,23?,24+,25?,26-/m0/s1
InChIKeyLFWMIIXCHHHMOX-RYBBVLIESA-N
MW579.73 g/mol
LogP4.67
Rot. Bonds18

About diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate

diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate (PubChem CID 10483325) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate
PubChem CID10483325
Molecular FormulaC31H49NO9
Molecular Weight579.73 g/mol
Exact Mass579.34
IUPAC Namediethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate
SMILESCCCCC[C@@H](/C=C/C1C(C(C(=O)OCC)C(=O)OCC)CC(=O)[C@@H]1C/C=N/[C@@H](CC(C)C)C(=O)OC)OC(C)=O
InChIInChI=1S/C31H49NO9/c1-8-11-12-13-22(41-21(6)33)14-15-23-24(16-17-32-26(18-20(4)5)29(35)38-7)27(34)19-25(23)28(30(36)39-9-2)31(37)40-10-3/h14-15,17,20,22-26,28H,8-13,16,18-19H2,1-7H3/b15-14+,32-17+/t22-,23?,24+,25?,26-/m0/s1
InChIKeyLFWMIIXCHHHMOX-RYBBVLIESA-N
XLogP4.67
TPSA134.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.73
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate?
The IUPAC name of diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate (CID 10483325) is diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate is CCCCC[C@@H](/C=C/C1C(C(C(=O)OCC)C(=O)OCC)CC(=O)[C@@H]1C/C=N/[C@@H](CC(C)C)C(=O)OC)OC(C)=O.
What is the InChIKey of diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate?
The InChIKey is LFWMIIXCHHHMOX-RYBBVLIESA-N. The full InChI is InChI=1S/C31H49NO9/c1-8-11-12-13-22(41-21(6)33)14-15-23-24(16-17-32-26(18-20(4)5)29(35)38-7)27(34)19-25(23)28(30(36)39-9-2)31(37)40-10-3/h14-15,17,20,22-26,28H,8-13,16,18-19H2,1-7H3/b15-14+,32-17+/t22-,23?,24+,25?,26-/m0/s1.
What are the key properties of diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate?
diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate has a molecular weight of 579.73 g/mol, XLogP of 4.67, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminoethyl]-4-oxocyclopentyl]propanedioate is sourced from PubChem (CID 10483325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).