3,4,5-trihydroxycyclohexane-1-carboxylate

C7H11O5- — CID 153412779

IUPAC3,4,5-trihydroxycyclohexane-1-carboxylate
SMILESO=C([O-])C1CC(O)C(O)C(O)C1
InChIInChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)/p-1
InChIKeySOWVWGZSLABJMC-UHFFFAOYSA-M
MW175.16 g/mol
LogP-2.77
Rot. Bonds1

About 3,4,5-trihydroxycyclohexane-1-carboxylate

3,4,5-trihydroxycyclohexane-1-carboxylate (PubChem CID 153412779) has the molecular formula C7H11O5- and a molecular weight of 175.16 g/mol. Its IUPAC name is 3,4,5-trihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name3,4,5-trihydroxycyclohexane-1-carboxylate
PubChem CID153412779
Molecular FormulaC7H11O5-
Molecular Weight175.16 g/mol
Exact Mass175.06
IUPAC Name3,4,5-trihydroxycyclohexane-1-carboxylate
SMILESO=C([O-])C1CC(O)C(O)C(O)C1
InChIInChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)/p-1
InChIKeySOWVWGZSLABJMC-UHFFFAOYSA-M
XLogP-2.77
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-2.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxycyclohexane-1-carboxylate?
The IUPAC name of 3,4,5-trihydroxycyclohexane-1-carboxylate (CID 153412779) is 3,4,5-trihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 3,4,5-trihydroxycyclohexane-1-carboxylate?
The canonical SMILES for 3,4,5-trihydroxycyclohexane-1-carboxylate is O=C([O-])C1CC(O)C(O)C(O)C1.
What is the InChIKey of 3,4,5-trihydroxycyclohexane-1-carboxylate?
The InChIKey is SOWVWGZSLABJMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)/p-1.
What are the key properties of 3,4,5-trihydroxycyclohexane-1-carboxylate?
3,4,5-trihydroxycyclohexane-1-carboxylate has a molecular weight of 175.16 g/mol, XLogP of -2.77, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 153412779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).