cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride

C7H12Cl2O6 — CID 162312714

IUPACcis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1Cl
InChIInChI=1S/C7H11ClO6.ClH/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13;/h2-5,9-11,14H,1H2,(H,12,13);1H/t2-,3?,4+,5?,7?;/m1./s1
InChIKeyBDAQMBVDLWZCBS-YXNPVRFRSA-N
MW263.07 g/mol
LogP-1.68
Rot. Bonds1

About cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride

cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 162312714) has the molecular formula C7H12Cl2O6 and a molecular weight of 263.07 g/mol. Its IUPAC name is cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
PubChem CID162312714
Molecular FormulaC7H12Cl2O6
Molecular Weight263.07 g/mol
Exact Mass262.00
IUPAC Namecis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1Cl
InChIInChI=1S/C7H11ClO6.ClH/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13;/h2-5,9-11,14H,1H2,(H,12,13);1H/t2-,3?,4+,5?,7?;/m1./s1
InChIKeyBDAQMBVDLWZCBS-YXNPVRFRSA-N
XLogP-1.68
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.07
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid
CID 156612513
cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 1268037
2,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 18504511
sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 24837051
(3R)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 167095046
trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid
CID 130981169
(3S,4R,5S)-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid
CID 10313506
(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 70020564
(2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol
CID 18600751
1-hydroxy-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 20515751
3-amino-4-hydroxyoxane-4-carboxylic acid
CID 165471623
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
CID 13022294

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride (CID 162312714) is cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1Cl.
What is the InChIKey of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is BDAQMBVDLWZCBS-YXNPVRFRSA-N. The full InChI is InChI=1S/C7H11ClO6.ClH/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13;/h2-5,9-11,14H,1H2,(H,12,13);1H/t2-,3?,4+,5?,7?;/m1./s1.
What are the key properties of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride?
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 263.07 g/mol, XLogP of -1.68, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 162312714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).