[(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate

C18H18O4 — CID 11403778

IUPAC[(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate
SMILESC#CC1=C(C)[C@H](OC(=O)c2ccccc2)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C18H18O4/c1-4-14-10-16(21-13(3)19)11-17(12(14)2)22-18(20)15-8-6-5-7-9-15/h1,5-9,16-17H,10-11H2,2-3H3/t16-,17+/m0/s1
InChIKeyQUFXCFZDBXBEDV-DLBZAZTESA-N
MW298.34 g/mol
LogP2.89
Rot. Bonds3

About [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate

[(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate (PubChem CID 11403778) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate
PubChem CID11403778
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate
SMILESC#CC1=C(C)[C@H](OC(=O)c2ccccc2)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C18H18O4/c1-4-14-10-16(21-13(3)19)11-17(12(14)2)22-18(20)15-8-6-5-7-9-15/h1,5-9,16-17H,10-11H2,2-3H3/t16-,17+/m0/s1
InChIKeyQUFXCFZDBXBEDV-DLBZAZTESA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate with MolForge

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Related Compounds

[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate
CID 10923675
[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate
CID 102203539
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate
CID 10421328
(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
CID 71399062
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
CID 10611558
(4-methoxycyclohexyl) benzoate
CID 101493670
[3-[methoxy(methyl)carbamoyl]cyclobutyl] benzoate
CID 176887704
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate?
The IUPAC name of [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate (CID 11403778) is [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate.
What is the SMILES notation for [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate?
The canonical SMILES for [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate is C#CC1=C(C)[C@H](OC(=O)c2ccccc2)C[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate?
The InChIKey is QUFXCFZDBXBEDV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18O4/c1-4-14-10-16(21-13(3)19)11-17(12(14)2)22-18(20)15-8-6-5-7-9-15/h1,5-9,16-17H,10-11H2,2-3H3/t16-,17+/m0/s1.
What are the key properties of [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate?
[(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate has a molecular weight of 298.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 11403778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).