[(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate

C15H22N2O8 — CID 70904568

IUPAC[(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)NCCON)C[C@H]1OC(C)=O
InChIInChI=1S/C15H22N2O8/c1-8(18)23-12-6-11(15(21)17-4-5-22-16)7-13(24-9(2)19)14(12)25-10(3)20/h6,12-14H,4-5,7,16H2,1-3H3,(H,17,21)/t12-,13-,14-/m1/s1
InChIKeyXMZUYTGCJXJQDW-MGPQQGTHSA-N
MW358.35 g/mol
LogP-0.88
Rot. Bonds7

About [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate

[(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate (PubChem CID 70904568) has the molecular formula C15H22N2O8 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate
PubChem CID70904568
Molecular FormulaC15H22N2O8
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name[(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)NCCON)C[C@H]1OC(C)=O
InChIInChI=1S/C15H22N2O8/c1-8(18)23-12-6-11(15(21)17-4-5-22-16)7-13(24-9(2)19)14(12)25-10(3)20/h6,12-14H,4-5,7,16H2,1-3H3,(H,17,21)/t12-,13-,14-/m1/s1
InChIKeyXMZUYTGCJXJQDW-MGPQQGTHSA-N
XLogP-0.88
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate (CID 70904568) is [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)NCCON)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate?
The InChIKey is XMZUYTGCJXJQDW-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H22N2O8/c1-8(18)23-12-6-11(15(21)17-4-5-22-16)7-13(24-9(2)19)14(12)25-10(3)20/h6,12-14H,4-5,7,16H2,1-3H3,(H,17,21)/t12-,13-,14-/m1/s1.
What are the key properties of [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate?
[(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate has a molecular weight of 358.35 g/mol, XLogP of -0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S)-5,6-diacetyloxy-3-(2-aminooxyethylcarbamoyl)cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 70904568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).