2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid

C8H14O6 — CID 59784046

IUPAC2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C8H14O6/c1-14-4-2-3(8(12)13)5(9)7(11)6(4)10/h3-7,9-11H,2H2,1H3,(H,12,13)
InChIKeyMVBGSBOEOSFANT-UHFFFAOYSA-N
MW206.19 g/mol
LogP-1.81
Rot. Bonds2

About 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid

2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid (PubChem CID 59784046) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid
PubChem CID59784046
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C8H14O6/c1-14-4-2-3(8(12)13)5(9)7(11)6(4)10/h3-7,9-11H,2H2,1H3,(H,12,13)
InChIKeyMVBGSBOEOSFANT-UHFFFAOYSA-N
XLogP-1.81
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3,4,5-trihydroxycyclohexane-1-carboxylate
CID 247580
Methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate
CID 10932637
cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate
CID 46188180
4-Hydroxy-3,5-dimethoxycyclohexane-1-carboxylic acid
CID 149428703
Methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 14314247
3,4,5-Trihydroxycyclohexane-1-carboxylic acid
CID 12310656
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylic acid
CID 26339618
(2r)-2-Methyl-3-Dehydroquinic Acid
CID 78350429
(1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid
CID 138857400
(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
CID 138857401
(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid
CID 164607206
(1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
CID 166607344

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid (CID 59784046) is 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid is COC1CC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid?
The InChIKey is MVBGSBOEOSFANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c1-14-4-2-3(8(12)13)5(9)7(11)6(4)10/h3-7,9-11H,2H2,1H3,(H,12,13).
What are the key properties of 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid?
2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid has a molecular weight of 206.19 g/mol, XLogP of -1.81, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-5-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 59784046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).