[(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate

C28H37NO9 — CID 6668012

IUPAC[(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)C=C(C(=O)CCCOCCO)c1cccc(C)c1)[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C
InChIInChI=1S/C28H37NO9/c1-17(2)23-16-37-28(35)29(23)27(34)19(4)26(38-20(5)31)25(33)15-22(21-9-6-8-18(3)14-21)24(32)10-7-12-36-13-11-30/h6,8-9,14-15,17,19,23,26,30H,7,10-13,16H2,1-5H3/t19-,23+,26-/m1/s1
InChIKeyPOHPZMRZVJKCCL-FRPAHBMMSA-N
MW531.60 g/mol
LogP2.88
Rot. Bonds14

About [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate

[(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate (PubChem CID 6668012) has the molecular formula C28H37NO9 and a molecular weight of 531.60 g/mol. Its IUPAC name is [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
PubChem CID6668012
Molecular FormulaC28H37NO9
Molecular Weight531.60 g/mol
Exact Mass531.25
IUPAC Name[(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)C=C(C(=O)CCCOCCO)c1cccc(C)c1)[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C
InChIInChI=1S/C28H37NO9/c1-17(2)23-16-37-28(35)29(23)27(34)19(4)26(38-20(5)31)25(33)15-22(21-9-6-8-18(3)14-21)24(32)10-7-12-36-13-11-30/h6,8-9,14-15,17,19,23,26,30H,7,10-13,16H2,1-5H3/t19-,23+,26-/m1/s1
InChIKeyPOHPZMRZVJKCCL-FRPAHBMMSA-N
XLogP2.88
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?
The IUPAC name of [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate (CID 6668012) is [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?
The canonical SMILES for [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate is CC(=O)O[C@@H](C(=O)C=C(C(=O)CCCOCCO)c1cccc(C)c1)[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C.
What is the InChIKey of [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?
The InChIKey is POHPZMRZVJKCCL-FRPAHBMMSA-N. The full InChI is InChI=1S/C28H37NO9/c1-17(2)23-16-37-28(35)29(23)27(34)19(4)26(38-20(5)31)25(33)15-22(21-9-6-8-18(3)14-21)24(32)10-7-12-36-13-11-30/h6,8-9,14-15,17,19,23,26,30H,7,10-13,16H2,1-5H3/t19-,23+,26-/m1/s1.
What are the key properties of [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?
[(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate has a molecular weight of 531.60 g/mol, XLogP of 2.88, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-10-(2-hydroxyethoxy)-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate is sourced from PubChem (CID 6668012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).