[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate

C14H23NO4 — CID 59076482

IUPAC[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](OC(C)C)C=C(C)C[C@H]1OC(C)=O
InChIInChI=1S/C14H23NO4/c1-8(2)18-12-6-9(3)7-13(19-11(5)17)14(12)15-10(4)16/h6,8,12-14H,7H2,1-5H3,(H,15,16)/t12-,13-,14+/m1/s1
InChIKeyUXEYHJFXXKTOHX-MCIONIFRSA-N
MW269.34 g/mol
LogP1.57
Rot. Bonds4

About [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate

[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate (PubChem CID 59076482) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate
PubChem CID59076482
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](OC(C)C)C=C(C)C[C@H]1OC(C)=O
InChIInChI=1S/C14H23NO4/c1-8(2)18-12-6-9(3)7-13(19-11(5)17)14(12)15-10(4)16/h6,8,12-14H,7H2,1-5H3,(H,15,16)/t12-,13-,14+/m1/s1
InChIKeyUXEYHJFXXKTOHX-MCIONIFRSA-N
XLogP1.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate with MolForge

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Related Compounds

[(1S,2S,6Z)-2-(butylamino)-6-tetradecylidenecyclohexyl] acetate
CID 44446341
[(1R,2R,6Z)-2-(butylamino)-6-tetradecylidenecyclohexyl] acetate
CID 44446342
Triacetylsphingosine
CID 9888664
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
CID 13395628
(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-(1-ethyl-propoxy)-cyclohex-3-en-1-yl acetate
CID 66921872
(2-Acetamido-3-acetyloxyoctadec-4-enyl) acetate
CID 538241
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate (CID 59076482) is [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate is CC(=O)N[C@H]1[C@H](OC(C)C)C=C(C)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate?
The InChIKey is UXEYHJFXXKTOHX-MCIONIFRSA-N. The full InChI is InChI=1S/C14H23NO4/c1-8(2)18-12-6-9(3)7-13(19-11(5)17)14(12)15-10(4)16/h6,8,12-14H,7H2,1-5H3,(H,15,16)/t12-,13-,14+/m1/s1.
What are the key properties of [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate?
[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate has a molecular weight of 269.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 59076482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).