(3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate

C21H31O5- — CID 91928764

IUPAC(3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate
SMILESCc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(CC2CCCCC2)c1
InChIInChI=1S/C21H32O5/c1-14-8-15(2)21(17(9-14)10-16-6-4-3-5-7-16)26-13-19(23)11-18(22)12-20(24)25/h8-9,16,18-19,22-23H,3-7,10-13H2,1-2H3,(H,24,25)/p-1/t18-,19?/m1/s1
InChIKeyWFHBTYFDIZWFDG-MRTLOADZSA-M
MW363.47 g/mol
LogP2.06
Rot. Bonds9

About (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate

(3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate (PubChem CID 91928764) has the molecular formula C21H31O5- and a molecular weight of 363.47 g/mol. Its IUPAC name is (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate.

Molecular Properties

Compound Name(3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate
PubChem CID91928764
Molecular FormulaC21H31O5-
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name(3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate
SMILESCc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(CC2CCCCC2)c1
InChIInChI=1S/C21H32O5/c1-14-8-15(2)21(17(9-14)10-16-6-4-3-5-7-16)26-13-19(23)11-18(22)12-20(24)25/h8-9,16,18-19,22-23H,3-7,10-13H2,1-2H3,(H,24,25)/p-1/t18-,19?/m1/s1
InChIKeyWFHBTYFDIZWFDG-MRTLOADZSA-M
XLogP2.06
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate 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 (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate?
The IUPAC name of (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate (CID 91928764) is (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate.
What is the SMILES notation for (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate?
The canonical SMILES for (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate is Cc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(CC2CCCCC2)c1.
What is the InChIKey of (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate?
The InChIKey is WFHBTYFDIZWFDG-MRTLOADZSA-M. The full InChI is InChI=1S/C21H32O5/c1-14-8-15(2)21(17(9-14)10-16-6-4-3-5-7-16)26-13-19(23)11-18(22)12-20(24)25/h8-9,16,18-19,22-23H,3-7,10-13H2,1-2H3,(H,24,25)/p-1/t18-,19?/m1/s1.
What are the key properties of (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate?
(3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate has a molecular weight of 363.47 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[2-(cyclohexylmethyl)-4,6-dimethylphenoxy]-3,5-dihydroxyhexanoate is sourced from PubChem (CID 91928764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).