trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

C8H13ClO6 — CID 152625927

IUPACtrans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1CCl
InChIInChI=1S/C8H13ClO6/c9-2-3-5(11)6(12)4(10)1-8(3,15)7(13)14/h3-6,10-12,15H,1-2H2,(H,13,14)/t3?,4-,5-,6?,8?/m1/s1
InChIKeyZCMZOEYUTBZULZ-QGIUYVOOSA-N
MW240.64 g/mol
LogP-1.86
Rot. Bonds2

About trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (PubChem CID 152625927) has the molecular formula C8H13ClO6 and a molecular weight of 240.64 g/mol. Its IUPAC name is trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
PubChem CID152625927
Molecular FormulaC8H13ClO6
Molecular Weight240.64 g/mol
Exact Mass240.04
IUPAC Nametrans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1CCl
InChIInChI=1S/C8H13ClO6/c9-2-3-5(11)6(12)4(10)1-8(3,15)7(13)14/h3-6,10-12,15H,1-2H2,(H,13,14)/t3?,4-,5-,6?,8?/m1/s1
InChIKeyZCMZOEYUTBZULZ-QGIUYVOOSA-N
XLogP-1.86
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (CID 152625927) is trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid is O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1CCl.
What is the InChIKey of trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The InChIKey is ZCMZOEYUTBZULZ-QGIUYVOOSA-N. The full InChI is InChI=1S/C8H13ClO6/c9-2-3-5(11)6(12)4(10)1-8(3,15)7(13)14/h3-6,10-12,15H,1-2H2,(H,13,14)/t3?,4-,5-,6?,8?/m1/s1.
What are the key properties of trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid has a molecular weight of 240.64 g/mol, XLogP of -1.86, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-2-(chloromethyl)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 152625927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).