[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate

C15H21NO8 — CID 100975877

IUPAC[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21NO8/c1-7(17)21-6-11-5-12(16)14(23-9(3)19)15(24-10(4)20)13(11)22-8(2)18/h5,12-15H,6,16H2,1-4H3/t12-,13+,14-,15-/m0/s1
InChIKeyWKZBAQJQTQJISX-XGUBFFRZSA-N
MW343.33 g/mol
LogP-0.39
Rot. Bonds5

About [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate

[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate (PubChem CID 100975877) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate
PubChem CID100975877
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21NO8/c1-7(17)21-6-11-5-12(16)14(23-9(3)19)15(24-10(4)20)13(11)22-8(2)18/h5,12-15H,6,16H2,1-4H3/t12-,13+,14-,15-/m0/s1
InChIKeyWKZBAQJQTQJISX-XGUBFFRZSA-N
XLogP-0.39
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate
CID 14018177
[(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 10548124
[(3S,4S,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 10883531
[(3S,4S,5S,6S)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 135012310
[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate
CID 10417025
(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine
CID 10542463
[(1S,2S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
CID 10694633
[(3R,4S,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 14018179
[(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
CID 100962705
[(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate
CID 100998819
[(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
CID 101155040
[(1S,2R,5S,6S)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
CID 101155041

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate (CID 100975877) is [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C[C@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate?
The InChIKey is WKZBAQJQTQJISX-XGUBFFRZSA-N. The full InChI is InChI=1S/C15H21NO8/c1-7(17)21-6-11-5-12(16)14(23-9(3)19)15(24-10(4)20)13(11)22-8(2)18/h5,12-15H,6,16H2,1-4H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate?
[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate has a molecular weight of 343.33 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 100975877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).