[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate

C17H23NO8 — CID 132917047

IUPAC[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate
SMILESC#CCN1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C17H23NO8/c1-6-7-18-8-14(23-10(2)19)16(25-12(4)21)17(26-13(5)22)15(9-18)24-11(3)20/h1,14-17H,7-9H2,2-5H3/t14-,15-,16-,17-/m1/s1
InChIKeyDZJDLWYLTUXYIZ-QBPKDAKJSA-N
MW369.37 g/mol
LogP-0.34
Rot. Bonds5

About [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate

[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate (PubChem CID 132917047) has the molecular formula C17H23NO8 and a molecular weight of 369.37 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate
PubChem CID132917047
Molecular FormulaC17H23NO8
Molecular Weight369.37 g/mol
Exact Mass369.14
IUPAC Name[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate
SMILESC#CCN1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C17H23NO8/c1-6-7-18-8-14(23-10(2)19)16(25-12(4)21)17(26-13(5)22)15(9-18)24-11(3)20/h1,14-17H,7-9H2,2-5H3/t14-,15-,16-,17-/m1/s1
InChIKeyDZJDLWYLTUXYIZ-QBPKDAKJSA-N
XLogP-0.34
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate (CID 132917047) is [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate is C#CCN1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1.
What is the InChIKey of [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate?
The InChIKey is DZJDLWYLTUXYIZ-QBPKDAKJSA-N. The full InChI is InChI=1S/C17H23NO8/c1-6-7-18-8-14(23-10(2)19)16(25-12(4)21)17(26-13(5)22)15(9-18)24-11(3)20/h1,14-17H,7-9H2,2-5H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate?
[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate has a molecular weight of 369.37 g/mol, XLogP of -0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate is sourced from PubChem (CID 132917047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).