methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate

C20H22O6 — CID 11132081

IUPACmethyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@](C)(O)[C@](C)(O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22O6/c1-19(23,15-9-5-13(6-10-15)17(21)25-3)20(2,24)16-11-7-14(8-12-16)18(22)26-4/h5-12,23-24H,1-4H3/t19-,20-/m1/s1
InChIKeySQMTXSQWUHJFDI-WOJBJXKFSA-N
MW358.39 g/mol
LogP2.38
Rot. Bonds5

About methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate

methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate (PubChem CID 11132081) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
PubChem CID11132081
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Namemethyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@](C)(O)[C@](C)(O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22O6/c1-19(23,15-9-5-13(6-10-15)17(21)25-3)20(2,24)16-11-7-14(8-12-16)18(22)26-4/h5-12,23-24H,1-4H3/t19-,20-/m1/s1
InChIKeySQMTXSQWUHJFDI-WOJBJXKFSA-N
XLogP2.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
methyl 4-(2-morpholin-4-ylpropan-2-yl)benzoate
CID 167529344
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate (CID 11132081) is methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate is COC(=O)c1ccc([C@@](C)(O)[C@](C)(O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate?
The InChIKey is SQMTXSQWUHJFDI-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H22O6/c1-19(23,15-9-5-13(6-10-15)17(21)25-3)20(2,24)16-11-7-14(8-12-16)18(22)26-4/h5-12,23-24H,1-4H3/t19-,20-/m1/s1.
What are the key properties of methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate?
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate has a molecular weight of 358.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate is sourced from PubChem (CID 11132081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).