trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

C7H10Cl2O6 — CID 150771688

IUPACtrans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@](O)(Cl)C(O)[C@@](O)(Cl)C1
InChIInChI=1S/C7H10Cl2O6/c8-6(14)1-5(13,4(11)12)2-7(9,15)3(6)10/h3,10,13-15H,1-2H2,(H,11,12)/t3?,5?,6-,7-/m1/s1
InChIKeyJZZOBIYKLCOURW-OZRXJSIASA-N
MW261.06 g/mol
LogP-1.19
Rot. Bonds1

About trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (PubChem CID 150771688) has the molecular formula C7H10Cl2O6 and a molecular weight of 261.06 g/mol. Its IUPAC name is trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
PubChem CID150771688
Molecular FormulaC7H10Cl2O6
Molecular Weight261.06 g/mol
Exact Mass259.99
IUPAC Nametrans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@](O)(Cl)C(O)[C@@](O)(Cl)C1
InChIInChI=1S/C7H10Cl2O6/c8-6(14)1-5(13,4(11)12)2-7(9,15)3(6)10/h3,10,13-15H,1-2H2,(H,11,12)/t3?,5?,6-,7-/m1/s1
InChIKeyJZZOBIYKLCOURW-OZRXJSIASA-N
XLogP-1.19
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 5-1.19
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
trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carbonyl chloride
CID 140162365
trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 142691369
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 150342962
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 162312714

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (CID 150771688) is trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid is O=C(O)C1(O)C[C@](O)(Cl)C(O)[C@@](O)(Cl)C1.
What is the InChIKey of trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The InChIKey is JZZOBIYKLCOURW-OZRXJSIASA-N. The full InChI is InChI=1S/C7H10Cl2O6/c8-6(14)1-5(13,4(11)12)2-7(9,15)3(6)10/h3,10,13-15H,1-2H2,(H,11,12)/t3?,5?,6-,7-/m1/s1.
What are the key properties of trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid has a molecular weight of 261.06 g/mol, XLogP of -1.19, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 150771688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).