cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid

C7H12O5 — CID 89269522

IUPACcis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H12O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)/t3?,4?,5-,6+/m1/s1
InChIKeyQZJRQXXBGACSBM-KTGMNZKDSA-N
MW176.17 g/mol
LogP-1.44
Rot. Bonds1

About cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid

cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 89269522) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid
PubChem CID89269522
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Namecis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H12O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)/t3?,4?,5-,6+/m1/s1
InChIKeyQZJRQXXBGACSBM-KTGMNZKDSA-N
XLogP-1.44
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid (CID 89269522) is cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is QZJRQXXBGACSBM-KTGMNZKDSA-N. The full InChI is InChI=1S/C7H12O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)/t3?,4?,5-,6+/m1/s1.
What are the key properties of cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid?
cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of -1.44, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 89269522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).