[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate

C16H23NO9 — CID 10761870

IUPAC[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CN(C(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C16H23NO9/c1-8(18)17-6-13(23-9(2)19)15(25-11(4)21)16(26-12(5)22)14(7-17)24-10(3)20/h13-16H,6-7H2,1-5H3/t13-,14-,15-,16-/m1/s1
InChIKeyUSRGYISCXRIPKX-KLHDSHLOSA-N
MW373.36 g/mol
LogP-0.42
Rot. Bonds4

About [(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate

[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate (PubChem CID 10761870) has the molecular formula C16H23NO9 and a molecular weight of 373.36 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
PubChem CID10761870
Molecular FormulaC16H23NO9
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CN(C(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C16H23NO9/c1-8(18)17-6-13(23-9(2)19)15(25-11(4)21)16(26-12(5)22)14(7-17)24-10(3)20/h13-16H,6-7H2,1-5H3/t13-,14-,15-,16-/m1/s1
InChIKeyUSRGYISCXRIPKX-KLHDSHLOSA-N
XLogP-0.42
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
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)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate (CID 10761870) is [(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CN(C(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate?
The InChIKey is USRGYISCXRIPKX-KLHDSHLOSA-N. The full InChI is InChI=1S/C16H23NO9/c1-8(18)17-6-13(23-9(2)19)15(25-11(4)21)16(26-12(5)22)14(7-17)24-10(3)20/h13-16H,6-7H2,1-5H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate?
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate has a molecular weight of 373.36 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate is sourced from PubChem (CID 10761870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).