dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate

C18H18O6 — CID 13466308

IUPACdimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(O)ccc(CC(O)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C18H18O6/c1-23-17(21)15-12(8-9-13(19)16(15)18(22)24-2)10-14(20)11-6-4-3-5-7-11/h3-9,14,19-20H,10H2,1-2H3
InChIKeyZGFLGGVQZZQNNT-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.24
Rot. Bonds5

About dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate

dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate (PubChem CID 13466308) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate
PubChem CID13466308
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namedimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(O)ccc(CC(O)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C18H18O6/c1-23-17(21)15-12(8-9-13(19)16(15)18(22)24-2)10-14(20)11-6-4-3-5-7-11/h3-9,14,19-20H,10H2,1-2H3
InChIKeyZGFLGGVQZZQNNT-UHFFFAOYSA-N
XLogP2.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 2-(2-methylpropyl)naphthalene-1-carboxylate
CID 141020633
methyl (2R,3R)-2-deuterio-3-hydroxy-3-phenylpropanoate
CID 25241509
2-(2-amino-4-methoxyphenyl)-1-phenylethanol
CID 15151157
methyl 3-hydroxyphenanthrene-4-carboxylate
CID 89028786
methyl 2-cyano-3-ethyl-6-hydroxybenzoate
CID 131598909
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl 2-[2-hydroxy-4-[hydroxy(phenyl)methyl]phenyl]acetate
CID 142993000
2-(hydroxymethyl)-3-(2-hydroxy-2-phenylethyl)phenol
CID 12747140

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate (CID 13466308) is dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate is COC(=O)c1c(O)ccc(CC(O)c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate?
The InChIKey is ZGFLGGVQZZQNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-23-17(21)15-12(8-9-13(19)16(15)18(22)24-2)10-14(20)11-6-4-3-5-7-11/h3-9,14,19-20H,10H2,1-2H3.
What are the key properties of dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate?
dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 13466308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).