(1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol

C10H15ClO4 — CID 139200637

IUPAC(1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol
SMILESC/C=C/C1=C(CO)[C@@H](O)[C@H](Cl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H15ClO4/c1-2-3-5-6(4-12)8(13)7(11)10(15)9(5)14/h2-3,7-10,12-15H,4H2,1H3/b3-2+/t7-,8+,9+,10+/m0/s1
InChIKeyBBSVWCUYQGBLHU-PPVMYRAKSA-N
MW234.68 g/mol
LogP-0.44
Rot. Bonds2

About (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol

(1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol (PubChem CID 139200637) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol
PubChem CID139200637
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Name(1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol
SMILESC/C=C/C1=C(CO)[C@@H](O)[C@H](Cl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H15ClO4/c1-2-3-5-6(4-12)8(13)7(11)10(15)9(5)14/h2-3,7-10,12-15H,4H2,1H3/b3-2+/t7-,8+,9+,10+/m0/s1
InChIKeyBBSVWCUYQGBLHU-PPVMYRAKSA-N
XLogP-0.44
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol 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 (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol (CID 139200637) is (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol is C/C=C/C1=C(CO)[C@@H](O)[C@H](Cl)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol?
The InChIKey is BBSVWCUYQGBLHU-PPVMYRAKSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-2-3-5-6(4-12)8(13)7(11)10(15)9(5)14/h2-3,7-10,12-15H,4H2,1H3/b3-2+/t7-,8+,9+,10+/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol?
(1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol has a molecular weight of 234.68 g/mol, XLogP of -0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 139200637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).