[(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate

C27H33NO5 — CID 53381019

IUPAC[(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate
SMILESC[C@@H](COC(=O)c1ccccc1)C[C@H](C)C[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H33NO5/c1-19(14-20(2)17-32-26(30)23-12-8-5-9-13-23)15-21(3)25(29)28-24(18-33-27(28)31)16-22-10-6-4-7-11-22/h4-13,19-21,24H,14-18H2,1-3H3/t19-,20+,21-,24-/m0/s1
InChIKeyRACIKGBAZMMHEM-XARGGIHNSA-N
MW451.56 g/mol
LogP5.12
Rot. Bonds10

About [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate

[(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate (PubChem CID 53381019) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate.

Molecular Properties

Compound Name[(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate
PubChem CID53381019
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name[(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate
SMILESC[C@@H](COC(=O)c1ccccc1)C[C@H](C)C[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H33NO5/c1-19(14-20(2)17-32-26(30)23-12-8-5-9-13-23)15-21(3)25(29)28-24(18-33-27(28)31)16-22-10-6-4-7-11-22/h4-13,19-21,24H,14-18H2,1-3H3/t19-,20+,21-,24-/m0/s1
InChIKeyRACIKGBAZMMHEM-XARGGIHNSA-N
XLogP5.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate?
The IUPAC name of [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate (CID 53381019) is [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate.
What is the SMILES notation for [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate?
The canonical SMILES for [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate is C[C@@H](COC(=O)c1ccccc1)C[C@H](C)C[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate?
The InChIKey is RACIKGBAZMMHEM-XARGGIHNSA-N. The full InChI is InChI=1S/C27H33NO5/c1-19(14-20(2)17-32-26(30)23-12-8-5-9-13-23)15-21(3)25(29)28-24(18-33-27(28)31)16-22-10-6-4-7-11-22/h4-13,19-21,24H,14-18H2,1-3H3/t19-,20+,21-,24-/m0/s1.
What are the key properties of [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate?
[(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate has a molecular weight of 451.56 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate is sourced from PubChem (CID 53381019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).