[(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate

C18H25NO10 — CID 101189078

IUPAC[(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate
SMILESCC(=O)/C=C/[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C18H25NO10/c1-9(20)7-8-15(19-10(2)21)16(26-11(3)22)17(27-12(4)23)18(28-13(5)24)29-14(6)25/h7-8,15-18H,1-6H3,(H,19,21)/b8-7+/t15-,16+,17-/m0/s1
InChIKeyUDDXEEXXZHJVMJ-BHOBLMPXSA-N
MW415.40 g/mol
LogP-0.05
Rot. Bonds10

About [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate

[(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate (PubChem CID 101189078) has the molecular formula C18H25NO10 and a molecular weight of 415.40 g/mol. Its IUPAC name is [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate
PubChem CID101189078
Molecular FormulaC18H25NO10
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name[(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate
SMILESCC(=O)/C=C/[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C18H25NO10/c1-9(20)7-8-15(19-10(2)21)16(26-11(3)22)17(27-12(4)23)18(28-13(5)24)29-14(6)25/h7-8,15-18H,1-6H3,(H,19,21)/b8-7+/t15-,16+,17-/m0/s1
InChIKeyUDDXEEXXZHJVMJ-BHOBLMPXSA-N
XLogP-0.05
TPSA151.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate?
The IUPAC name of [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate (CID 101189078) is [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate.
What is the SMILES notation for [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate?
The canonical SMILES for [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate is CC(=O)/C=C/[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O.
What is the InChIKey of [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate?
The InChIKey is UDDXEEXXZHJVMJ-BHOBLMPXSA-N. The full InChI is InChI=1S/C18H25NO10/c1-9(20)7-8-15(19-10(2)21)16(26-11(3)22)17(27-12(4)23)18(28-13(5)24)29-14(6)25/h7-8,15-18H,1-6H3,(H,19,21)/b8-7+/t15-,16+,17-/m0/s1.
What are the key properties of [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate?
[(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate has a molecular weight of 415.40 g/mol, XLogP of -0.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate is sourced from PubChem (CID 101189078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).