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

Analyze 3,4,5-trihydroxycyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 3-hydroxycyclobutane-1-carboxylate
CID 146154009
3-bromocyclobutane-1-carboxylate
CID 177065798
azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate
CID 139145721
trisodium;cyclopropanecarboxylate
CID 141381064
trans-(1R,3R)-cyclohexane-1,2,3,5-tetrol
CID 45102944
calcium cyclohexane-1,3-dicarboxylate
CID 140879538
cadmium(2+);bis(cyclohex-3-ene-1-carboxylate)
CID 22604823
2,3-dihydroxycyclobutane-1-carboxylic acid
CID 174933453
azanium cyclobutanecarboxylate
CID 160775595
azetidine-3-carboxylate
CID 19814779
cyclotetradecanecarboxylate
CID 140590492
(1R,3S,4S)-3-hydroxy-4-methylcyclopentane-1-carboxylic acid
CID 135389555

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).