methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate

C12H18O5 — CID 174263280

IUPACmethyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CC/C=C\[C@@H](OC(C)=O)CC1
InChIInChI=1S/C12H18O5/c1-9(13)17-10-5-3-4-7-12(15,8-6-10)11(14)16-2/h3,5,10,15H,4,6-8H2,1-2H3/b5-3-/t10-,12-/m1/s1
InChIKeyAJWVFHYTOPLLHM-SIIXBRRKSA-N
MW242.27 g/mol
LogP0.95
Rot. Bonds2

About methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate

methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate (PubChem CID 174263280) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate
PubChem CID174263280
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CC/C=C\[C@@H](OC(C)=O)CC1
InChIInChI=1S/C12H18O5/c1-9(13)17-10-5-3-4-7-12(15,8-6-10)11(14)16-2/h3,5,10,15H,4,6-8H2,1-2H3/b5-3-/t10-,12-/m1/s1
InChIKeyAJWVFHYTOPLLHM-SIIXBRRKSA-N
XLogP0.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
[(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate
CID 169150473
(2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate
CID 155421512
[(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate
CID 155421415
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
methyl 1-hydroxy-3,4-dimethylcyclohexane-1-carboxylate
CID 64744701
methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
CID 177488816
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867
methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate
CID 141000671

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate?
The IUPAC name of methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate (CID 174263280) is methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate is COC(=O)[C@@]1(O)CC/C=C\[C@@H](OC(C)=O)CC1.
What is the InChIKey of methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate?
The InChIKey is AJWVFHYTOPLLHM-SIIXBRRKSA-N. The full InChI is InChI=1S/C12H18O5/c1-9(13)17-10-5-3-4-7-12(15,8-6-10)11(14)16-2/h3,5,10,15H,4,6-8H2,1-2H3/b5-3-/t10-,12-/m1/s1.
What are the key properties of methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate?
methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 174263280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).