4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride

C13H21ClO3 — CID 71300423

IUPAC4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride
SMILESCO[C@@H](c1cc(C)c(O)c(C)c1)[C@@H](C)CO.Cl
InChIInChI=1S/C13H20O3.ClH/c1-8-5-11(6-9(2)12(8)15)13(16-4)10(3)7-14;/h5-6,10,13-15H,7H2,1-4H3;1H/t10-,13+;/m0./s1
InChIKeyQEIQVKDSCBXPLX-SMDQHNSPSA-N
MW260.76 g/mol
LogP2.75
Rot. Bonds4

About 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride

4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride (PubChem CID 71300423) has the molecular formula C13H21ClO3 and a molecular weight of 260.76 g/mol. Its IUPAC name is 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride
PubChem CID71300423
Molecular FormulaC13H21ClO3
Molecular Weight260.76 g/mol
Exact Mass260.12
IUPAC Name4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride
SMILESCO[C@@H](c1cc(C)c(O)c(C)c1)[C@@H](C)CO.Cl
InChIInChI=1S/C13H20O3.ClH/c1-8-5-11(6-9(2)12(8)15)13(16-4)10(3)7-14;/h5-6,10,13-15H,7H2,1-4H3;1H/t10-,13+;/m0./s1
InChIKeyQEIQVKDSCBXPLX-SMDQHNSPSA-N
XLogP2.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride?
The IUPAC name of 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride (CID 71300423) is 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride.
What is the SMILES notation for 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride?
The canonical SMILES for 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride is CO[C@@H](c1cc(C)c(O)c(C)c1)[C@@H](C)CO.Cl.
What is the InChIKey of 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride?
The InChIKey is QEIQVKDSCBXPLX-SMDQHNSPSA-N. The full InChI is InChI=1S/C13H20O3.ClH/c1-8-5-11(6-9(2)12(8)15)13(16-4)10(3)7-14;/h5-6,10,13-15H,7H2,1-4H3;1H/t10-,13+;/m0./s1.
What are the key properties of 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride?
4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-3-hydroxy-1-methoxy-2-methylpropyl]-2,6-dimethylphenol;hydrochloride is sourced from PubChem (CID 71300423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).