methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate

C13H24O5 — CID 23573298

IUPACmethyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)CC(O)C(O)C(C(C)C(C)C)C1
InChIInChI=1S/C13H24O5/c1-7(2)8(3)9-5-13(17,12(16)18-4)6-10(14)11(9)15/h7-11,14-15,17H,5-6H2,1-4H3
InChIKeyTYBGAYDAIHQGSJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.31
Rot. Bonds3

About methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate

methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate (PubChem CID 23573298) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
PubChem CID23573298
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namemethyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)CC(O)C(O)C(C(C)C(C)C)C1
InChIInChI=1S/C13H24O5/c1-7(2)8(3)9-5-13(17,12(16)18-4)6-10(14)11(9)15/h7-11,14-15,17H,5-6H2,1-4H3
InChIKeyTYBGAYDAIHQGSJ-UHFFFAOYSA-N
XLogP0.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 10314275
methyl (4aR,6S,8S,8aR)-8-(1,2-dihydroxypropyl)-6-hydroxy-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58633206
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 1268037
methyl (2S)-5-hydroxypyrrolidine-2-carboxylate;4-methylmorpholine;methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 162293508
methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 44815054
methyl 1-hydroxy-3,4-dimethylcyclohexane-1-carboxylate
CID 64744701
[(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron
CID 162471969
methyl 1-hydroxy-3,3-dimethylcyclopentane-1-carboxylate
CID 80700288
methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate
CID 59994405
sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 24837051
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate (CID 23573298) is methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate is COC(=O)C1(O)CC(O)C(O)C(C(C)C(C)C)C1.
What is the InChIKey of methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is TYBGAYDAIHQGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-7(2)8(3)9-5-13(17,12(16)18-4)6-10(14)11(9)15/h7-11,14-15,17H,5-6H2,1-4H3.
What are the key properties of methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate?
methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23573298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).