(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol

C18H22O2 — CID 102316400

IUPAC(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
SMILESCc1cc(C)cc([C@@H](O)[C@@H](O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H22O2/c1-11-5-12(2)8-15(7-11)17(19)18(20)16-9-13(3)6-14(4)10-16/h5-10,17-20H,1-4H3/t17-,18+
InChIKeyRDELXTLVFMMXHO-HDICACEKSA-N
MW270.37 g/mol
LogP3.69
Rot. Bonds3

About (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol

(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol (PubChem CID 102316400) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
PubChem CID102316400
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
SMILESCc1cc(C)cc([C@@H](O)[C@@H](O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H22O2/c1-11-5-12(2)8-15(7-11)17(19)18(20)16-9-13(3)6-14(4)10-16/h5-10,17-20H,1-4H3/t17-,18+
InChIKeyRDELXTLVFMMXHO-HDICACEKSA-N
XLogP3.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 63894692
tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate
CID 168793686
3-amino-1-(3,5-dimethylphenyl)-2-methylpropan-1-ol
CID 65190666
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
1-(3,5-dimethylphenyl)-2-methylpentan-1-ol
CID 63901831
[3-(dihydroxymethyl)-5-methylphenyl]methanediol
CID 20583677
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773
1-(3-hydroxy-5-methylphenyl)propane-1,2,3-triol
CID 170817493
2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid
CID 62396252
2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol
CID 164893101
amino-(3-amino-5-methylphenyl)methanol
CID 57041170
(1R,2R)-1-amino-1-(3,5-dimethylphenyl)propan-2-ol
CID 130921857

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol?
The IUPAC name of (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol (CID 102316400) is (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol.
What is the SMILES notation for (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol?
The canonical SMILES for (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol is Cc1cc(C)cc([C@@H](O)[C@@H](O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol?
The InChIKey is RDELXTLVFMMXHO-HDICACEKSA-N. The full InChI is InChI=1S/C18H22O2/c1-11-5-12(2)8-15(7-11)17(19)18(20)16-9-13(3)6-14(4)10-16/h5-10,17-20H,1-4H3/t17-,18+.
What are the key properties of (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol?
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol has a molecular weight of 270.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol is sourced from PubChem (CID 102316400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).