[(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate

C14H19NO7 — CID 166449076

IUPAC[(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)N[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7/c1-7(16)15-11-5-6-12(20-8(2)17)14(22-10(4)19)13(11)21-9(3)18/h5-6,11-14H,1-4H3,(H,15,16)/t11-,12-,13+,14-/m1/s1
InChIKeyCYPUXKRIWFICCK-YIYPIFLZSA-N
MW313.31 g/mol
LogP-0.14
Rot. Bonds4

About [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate

[(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate (PubChem CID 166449076) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
PubChem CID166449076
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name[(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)N[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7/c1-7(16)15-11-5-6-12(20-8(2)17)14(22-10(4)19)13(11)21-9(3)18/h5-6,11-14H,1-4H3,(H,15,16)/t11-,12-,13+,14-/m1/s1
InChIKeyCYPUXKRIWFICCK-YIYPIFLZSA-N
XLogP-0.14
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.14
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'}

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Related Compounds

methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 24886644
methyl (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 135013046
N-(4-(Acetyloxy)-2-cyclohexen-1-yl)acetamide
CID 538537
[(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 10548124
[(1R,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 10757547
[(3S,4S,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 10883531
[(1S,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662382
[(1S,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662383
[(1R,4S,5R,6S)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662384
[(3S,4S,5S,6S)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 135012310
[(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
CID 138982640
[(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
CID 139039418

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate (CID 166449076) is [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate is CC(=O)N[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate?
The InChIKey is CYPUXKRIWFICCK-YIYPIFLZSA-N. The full InChI is InChI=1S/C14H19NO7/c1-7(16)15-11-5-6-12(20-8(2)17)14(22-10(4)19)13(11)21-9(3)18/h5-6,11-14H,1-4H3,(H,15,16)/t11-,12-,13+,14-/m1/s1.
What are the key properties of [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate?
[(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate has a molecular weight of 313.31 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 166449076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).