[(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate

C14H19NO9 — CID 14135288

IUPAC[(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CNC(=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO9/c1-6(16)21-10-5-15-14(20)13(24-9(4)19)12(23-8(3)18)11(10)22-7(2)17/h10-13H,5H2,1-4H3,(H,15,20)/t10-,11-,12+,13+/m1/s1
InChIKeyOZQGRBPUDHCDJV-NDBYEHHHSA-N
MW345.30 g/mol
LogP-1.16
Rot. Bonds4

About [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate

[(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate (PubChem CID 14135288) has the molecular formula C14H19NO9 and a molecular weight of 345.30 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate
PubChem CID14135288
Molecular FormulaC14H19NO9
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC Name[(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CNC(=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO9/c1-6(16)21-10-5-15-14(20)13(24-9(4)19)12(23-8(3)18)11(10)22-7(2)17/h10-13H,5H2,1-4H3,(H,15,20)/t10-,11-,12+,13+/m1/s1
InChIKeyOZQGRBPUDHCDJV-NDBYEHHHSA-N
XLogP-1.16
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 5-1.16
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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Related Compounds

[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate
CID 101100292
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate
CID 130020157
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
(2-oxo-4-propan-2-ylazetidin-3-yl) acetate
CID 22382233
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
[(3S,4S)-3-acetyloxypiperidin-4-yl] acetate
CID 59640733

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate (CID 14135288) is [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CNC(=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate?
The InChIKey is OZQGRBPUDHCDJV-NDBYEHHHSA-N. The full InChI is InChI=1S/C14H19NO9/c1-6(16)21-10-5-15-14(20)13(24-9(4)19)12(23-8(3)18)11(10)22-7(2)17/h10-13H,5H2,1-4H3,(H,15,20)/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate?
[(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate has a molecular weight of 345.30 g/mol, XLogP of -1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate is sourced from PubChem (CID 14135288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).