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

C7H11ClO6 — CID 150342962

IUPACcis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1Cl
InChIInChI=1S/C7H11ClO6/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13/h2-5,9-11,14H,1H2,(H,12,13)/t2-,3?,4+,5?,7?/m1/s1
InChIKeyGSBZYMWABSULDI-APVIKVHPSA-N
MW226.61 g/mol
LogP-2.10
Rot. Bonds1

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

cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (PubChem CID 150342962) has the molecular formula C7H11ClO6 and a molecular weight of 226.61 g/mol. Its IUPAC name is cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
PubChem CID150342962
Molecular FormulaC7H11ClO6
Molecular Weight226.61 g/mol
Exact Mass226.02
IUPAC Namecis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1Cl
InChIInChI=1S/C7H11ClO6/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13/h2-5,9-11,14H,1H2,(H,12,13)/t2-,3?,4+,5?,7?/m1/s1
InChIKeyGSBZYMWABSULDI-APVIKVHPSA-N
XLogP-2.10
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.61
LogP ≤ 5-2.10
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

methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 134855957
Methyl 2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 134975358
methyl (1R,3S,4S,5R)-2-chloro-3,4,5-trihydroxycyclohexane-1-carboxylate
CID 60076503
trans-(3R,5R)-4-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carbaldehyde
CID 140391887
trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 142691369
trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 150771688
trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 152625927
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 162312714
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid
CID 172767549
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carbaldehyde
CID 177733797

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The IUPAC name of cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (CID 150342962) is cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid is 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?
The InChIKey is GSBZYMWABSULDI-APVIKVHPSA-N. The full InChI is InChI=1S/C7H11ClO6/c8-5-4(11)3(10)2(9)1-7(5,14)6(12)13/h2-5,9-11,14H,1H2,(H,12,13)/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?
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid has a molecular weight of 226.61 g/mol, XLogP of -2.10, 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 is sourced from PubChem (CID 150342962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).