[(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate

C13H19NO6 — CID 101155040

IUPAC[(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C[C@H]1N
InChIInChI=1S/C13H19NO6/c1-6-5-10(14)12(19-8(3)16)13(20-9(4)17)11(6)18-7(2)15/h5,10-13H,14H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeyKYQRKCJPTGCVEN-FDYHWXHSSA-N
MW285.30 g/mol
LogP0.07
Rot. Bonds3

About [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate

[(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate (PubChem CID 101155040) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
PubChem CID101155040
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name[(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C[C@H]1N
InChIInChI=1S/C13H19NO6/c1-6-5-10(14)12(19-8(3)16)13(20-9(4)17)11(6)18-7(2)15/h5,10-13H,14H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeyKYQRKCJPTGCVEN-FDYHWXHSSA-N
XLogP0.07
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate with MolForge

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Related Compounds

[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate
CID 100975877
[(1S,2R,5S,6S)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
CID 101155041
(1R,4R,5R,6R)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155050
(1R,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155051
(1S,4R,5R,6R)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155052
(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155053
[(1R,2S,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
CID 101155058
[(1S,2S,5S,6S)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
CID 101155059

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate (CID 101155040) is [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C[C@H]1N.
What is the InChIKey of [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is KYQRKCJPTGCVEN-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H19NO6/c1-6-5-10(14)12(19-8(3)16)13(20-9(4)17)11(6)18-7(2)15/h5,10-13H,14H2,1-4H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate?
[(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 285.30 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 101155040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).