[(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate

C12H17NO5 — CID 102576537

IUPAC[(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)N[C@H]1CC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17NO5/c1-7(14)13-10-5-4-6-11(17-8(2)15)12(10)18-9(3)16/h4,6,10-12H,5H2,1-3H3,(H,13,14)/t10-,11+,12+/m0/s1
InChIKeyDHUUVKAKEQABSV-QJPTWQEYSA-N
MW255.27 g/mol
LogP0.31
Rot. Bonds3

About [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate

[(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate (PubChem CID 102576537) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate
PubChem CID102576537
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name[(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)N[C@H]1CC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17NO5/c1-7(14)13-10-5-4-6-11(17-8(2)15)12(10)18-9(3)16/h4,6,10-12H,5H2,1-3H3,(H,13,14)/t10-,11+,12+/m0/s1
InChIKeyDHUUVKAKEQABSV-QJPTWQEYSA-N
XLogP0.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate (CID 102576537) is [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate is CC(=O)N[C@H]1CC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate?
The InChIKey is DHUUVKAKEQABSV-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7(14)13-10-5-4-6-11(17-8(2)15)12(10)18-9(3)16/h4,6,10-12H,5H2,1-3H3,(H,13,14)/t10-,11+,12+/m0/s1.
What are the key properties of [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate?
[(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate has a molecular weight of 255.27 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R)-5-acetamido-6-acetyloxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 102576537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).