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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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).