methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate

C13H22O5 — CID 90831234

IUPACmethyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@@H](C(=O)OC)C[C@H](O)[C@H]1C
InChIInChI=1S/C13H22O5/c1-4-5-12(15)18-11-7-9(13(16)17-3)6-10(14)8(11)2/h8-11,14H,4-7H2,1-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyBKWNGFOVJXORIK-VPOLOUISSA-N
MW258.31 g/mol
LogP1.28
Rot. Bonds4

About methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate

methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate (PubChem CID 90831234) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate
PubChem CID90831234
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@@H](C(=O)OC)C[C@H](O)[C@H]1C
InChIInChI=1S/C13H22O5/c1-4-5-12(15)18-11-7-9(13(16)17-3)6-10(14)8(11)2/h8-11,14H,4-7H2,1-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyBKWNGFOVJXORIK-VPOLOUISSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,4S,5S,6R)-2-butanoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 159253524
methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 102446022
methyl 3-propylcyclobutane-1-carboxylate
CID 97034582
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
methyl (1S,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentane-1-carboxylate
CID 124583022
methyl 3,4,5-trimethoxycyclohexane-1-carboxylate
CID 121285425
methyl (1R,3S,4S)-3-amino-4-hydroxycyclopentane-1-carboxylate;hydrochloride
CID 68685176
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl] butanoate
CID 14290500
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
methyl 1-butanoylazetidine-3-carboxylate
CID 54459315
[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate
CID 10587673

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate (CID 90831234) is methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate is CCCC(=O)O[C@@H]1C[C@@H](C(=O)OC)C[C@H](O)[C@H]1C.
What is the InChIKey of methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate?
The InChIKey is BKWNGFOVJXORIK-VPOLOUISSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-5-12(15)18-11-7-9(13(16)17-3)6-10(14)8(11)2/h8-11,14H,4-7H2,1-3H3/t8-,9+,10+,11-/m1/s1.
What are the key properties of methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate?
methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5S)-3-butanoyloxy-5-hydroxy-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 90831234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).