[(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate

C15H21NO9 — CID 54215651

IUPAC[(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate
SMILESCCC(=O)N[C@H]1C(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21NO9/c1-5-11(20)16-12-14(25-9(4)19)13(24-8(3)18)10(23-7(2)17)6-22-15(12)21/h10,12-14H,5-6H2,1-4H3,(H,16,20)/t10-,12-,13+,14-/m1/s1
InChIKeyPYZPKIYBVMFLFK-RUZUBIRVSA-N
MW359.33 g/mol
LogP-0.77
Rot. Bonds5

About [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate

[(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate (PubChem CID 54215651) has the molecular formula C15H21NO9 and a molecular weight of 359.33 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate
PubChem CID54215651
Molecular FormulaC15H21NO9
Molecular Weight359.33 g/mol
Exact Mass359.12
IUPAC Name[(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate
SMILESCCC(=O)N[C@H]1C(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21NO9/c1-5-11(20)16-12-14(25-9(4)19)13(24-8(3)18)10(23-7(2)17)6-22-15(12)21/h10,12-14H,5-6H2,1-4H3,(H,16,20)/t10-,12-,13+,14-/m1/s1
InChIKeyPYZPKIYBVMFLFK-RUZUBIRVSA-N
XLogP-0.77
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate (CID 54215651) is [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate is CCC(=O)N[C@H]1C(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate?
The InChIKey is PYZPKIYBVMFLFK-RUZUBIRVSA-N. The full InChI is InChI=1S/C15H21NO9/c1-5-11(20)16-12-14(25-9(4)19)13(24-8(3)18)10(23-7(2)17)6-22-15(12)21/h10,12-14H,5-6H2,1-4H3,(H,16,20)/t10-,12-,13+,14-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate?
[(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate has a molecular weight of 359.33 g/mol, XLogP of -0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5-diacetyloxy-7-oxo-6-(propanoylamino)oxepan-3-yl] acetate is sourced from PubChem (CID 54215651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).