trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate

C11H18O5 — CID 167134264

IUPACtrans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(O)CCCC[C@H]1OC(C)=O
InChIInChI=1S/C11H18O5/c1-3-15-10(13)11(14)7-5-4-6-9(11)16-8(2)12/h9,14H,3-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyADHQKSZWPMXBKP-KOLCDFICSA-N
MW230.26 g/mol
LogP0.79
Rot. Bonds3

About trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate

trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate (PubChem CID 167134264) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate
PubChem CID167134264
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nametrans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(O)CCCC[C@H]1OC(C)=O
InChIInChI=1S/C11H18O5/c1-3-15-10(13)11(14)7-5-4-6-9(11)16-8(2)12/h9,14H,3-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyADHQKSZWPMXBKP-KOLCDFICSA-N
XLogP0.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-ethoxy-1-methylcyclopentane-1-carboxylate
CID 141101066
ethyl 1-(cyclopentylamino)cyclooctane-1-carboxylate
CID 54892627
ethyl 2-acetyloxy-1-(2-phenylethyl)cyclopentane-1-carboxylate
CID 69201738
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carboxylate
CID 106873112
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 1-fluoro-2-hydroxycyclohexane-1-carboxylate
CID 19783078
ethyl 1-(cyclopentylamino)cyclobutane-1-carboxylate
CID 62389815
trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate
CID 163065190
[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
CID 24879603
1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone
CID 130753130

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate (CID 167134264) is trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate is CCOC(=O)[C@]1(O)CCCC[C@H]1OC(C)=O.
What is the InChIKey of trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate?
The InChIKey is ADHQKSZWPMXBKP-KOLCDFICSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-15-10(13)11(14)7-5-4-6-9(11)16-8(2)12/h9,14H,3-7H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate?
trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 167134264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).