[(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid

C22H27Cl2NO9S — CID 86756110

IUPAC[(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid
SMILESCOc1cc(C(=O)N2C[C@@H](CCO)OC2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.CS(=O)(=O)O
InChIInChI=1S/C21H23Cl2NO6.CH4O3S/c1-27-17-9-13(10-18(28-2)19(17)29-3)20(26)24-11-14(6-7-25)30-21(24)12-4-5-15(22)16(23)8-12;1-5(2,3)4/h4-5,8-10,14,21,25H,6-7,11H2,1-3H3;1H3,(H,2,3,4)/t14-,21?;/m1./s1
InChIKeyMTBUTZWHJCZVRN-UTXBAKTLSA-N
MW552.43 g/mol
LogP3.45
Rot. Bonds7

About [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid

[(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid (PubChem CID 86756110) has the molecular formula C22H27Cl2NO9S and a molecular weight of 552.43 g/mol. Its IUPAC name is [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid.

Molecular Properties

Compound Name[(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid
PubChem CID86756110
Molecular FormulaC22H27Cl2NO9S
Molecular Weight552.43 g/mol
Exact Mass551.08
IUPAC Name[(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid
SMILESCOc1cc(C(=O)N2C[C@@H](CCO)OC2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.CS(=O)(=O)O
InChIInChI=1S/C21H23Cl2NO6.CH4O3S/c1-27-17-9-13(10-18(28-2)19(17)29-3)20(26)24-11-14(6-7-25)30-21(24)12-4-5-15(22)16(23)8-12;1-5(2,3)4/h4-5,8-10,14,21,25H,6-7,11H2,1-3H3;1H3,(H,2,3,4)/t14-,21?;/m1./s1
InChIKeyMTBUTZWHJCZVRN-UTXBAKTLSA-N
XLogP3.45
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid?
The IUPAC name of [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid (CID 86756110) is [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid.
What is the SMILES notation for [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid?
The canonical SMILES for [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid is COc1cc(C(=O)N2C[C@@H](CCO)OC2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.CS(=O)(=O)O.
What is the InChIKey of [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid?
The InChIKey is MTBUTZWHJCZVRN-UTXBAKTLSA-N. The full InChI is InChI=1S/C21H23Cl2NO6.CH4O3S/c1-27-17-9-13(10-18(28-2)19(17)29-3)20(26)24-11-14(6-7-25)30-21(24)12-4-5-15(22)16(23)8-12;1-5(2,3)4/h4-5,8-10,14,21,25H,6-7,11H2,1-3H3;1H3,(H,2,3,4)/t14-,21?;/m1./s1.
What are the key properties of [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid?
[(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid has a molecular weight of 552.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone;methanesulfonic acid is sourced from PubChem (CID 86756110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).