tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate

C15H22O5 — CID 66337444

IUPACtert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(C(O)C(C)C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C15H22O5/c1-9(14(18)20-15(2,3)4)13(17)10-6-7-12(19-5)11(16)8-10/h6-9,13,16-17H,1-5H3
InChIKeyNCZBEXZDWJVDGU-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate

tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate (PubChem CID 66337444) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
PubChem CID66337444
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nametert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(C(O)C(C)C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C15H22O5/c1-9(14(18)20-15(2,3)4)13(17)10-6-7-12(19-5)11(16)8-10/h6-9,13,16-17H,1-5H3
InChIKeyNCZBEXZDWJVDGU-UHFFFAOYSA-N
XLogP2.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 66338003
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337808
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337628
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 10247286
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol
CID 107140464
5-[(1R,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237715
5-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237103
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
CID 71919225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate (CID 66337444) is tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate is COc1ccc(C(O)C(C)C(=O)OC(C)(C)C)cc1O.
What is the InChIKey of tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate?
The InChIKey is NCZBEXZDWJVDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-9(14(18)20-15(2,3)4)13(17)10-6-7-12(19-5)11(16)8-10/h6-9,13,16-17H,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate?
tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate has a molecular weight of 282.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 66337444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).