methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate

C17H26O5 — CID 14631362

IUPACmethyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate
SMILESCOC(=O)[C@@](C)(O)CCc1c(C)c(OC)c(C)c(C)c1OC
InChIInChI=1S/C17H26O5/c1-10-11(2)15(21-6)13(12(3)14(10)20-5)8-9-17(4,19)16(18)22-7/h19H,8-9H2,1-7H3/t17-/m0/s1
InChIKeyCOTNBPKKVGXTOJ-KRWDZBQOSA-N
MW310.39 g/mol
LogP2.49
Rot. Bonds6

About methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate

methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate (PubChem CID 14631362) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate
PubChem CID14631362
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate
SMILESCOC(=O)[C@@](C)(O)CCc1c(C)c(OC)c(C)c(C)c1OC
InChIInChI=1S/C17H26O5/c1-10-11(2)15(21-6)13(12(3)14(10)20-5)8-9-17(4,19)16(18)22-7/h19H,8-9H2,1-7H3/t17-/m0/s1
InChIKeyCOTNBPKKVGXTOJ-KRWDZBQOSA-N
XLogP2.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-methylbutane-1,2-diol
CID 13100532
4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2,2-dimethylbutanal
CID 134990490
(2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol
CID 102427474
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate
CID 15673909
1,4-dimethoxy-2,3,5-trimethyl-6-(3-methylbut-3-enyl)benzene
CID 15837165
1-(3-chloro-3,7,11,15-tetramethylhexadecyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
CID 58972231
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
(2R,3S)-1-(cyclohexylmethoxy)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-2,3-diol
CID 10716410
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate
CID 146665632
[(Z)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpent-2-enyl] acetate
CID 86745749

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate?
The IUPAC name of methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate (CID 14631362) is methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate?
The canonical SMILES for methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate is COC(=O)[C@@](C)(O)CCc1c(C)c(OC)c(C)c(C)c1OC.
What is the InChIKey of methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate?
The InChIKey is COTNBPKKVGXTOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26O5/c1-10-11(2)15(21-6)13(12(3)14(10)20-5)8-9-17(4,19)16(18)22-7/h19H,8-9H2,1-7H3/t17-/m0/s1.
What are the key properties of methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate?
methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate has a molecular weight of 310.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 14631362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).