[(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate

C22H32BrNO7 — CID 6709163

IUPAC[(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate
SMILESCC(=O)O[C@H](c1cc(Br)c(CCCCO)o1)[C@H](C)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C22H32BrNO7/c1-12(2)19-22(5,6)31-21(28)24(19)20(27)13(3)18(29-14(4)26)17-11-15(23)16(30-17)9-7-8-10-25/h11-13,18-19,25H,7-10H2,1-6H3/t13-,18-,19-/m0/s1
InChIKeyOYLAUOWOTNVWNO-AGRHKRQWSA-N
MW502.40 g/mol
LogP4.38
Rot. Bonds9

About [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate

[(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate (PubChem CID 6709163) has the molecular formula C22H32BrNO7 and a molecular weight of 502.40 g/mol. Its IUPAC name is [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate
PubChem CID6709163
Molecular FormulaC22H32BrNO7
Molecular Weight502.40 g/mol
Exact Mass501.14
IUPAC Name[(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate
SMILESCC(=O)O[C@H](c1cc(Br)c(CCCCO)o1)[C@H](C)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C22H32BrNO7/c1-12(2)19-22(5,6)31-21(28)24(19)20(27)13(3)18(29-14(4)26)17-11-15(23)16(30-17)9-7-8-10-25/h11-13,18-19,25H,7-10H2,1-6H3/t13-,18-,19-/m0/s1
InChIKeyOYLAUOWOTNVWNO-AGRHKRQWSA-N
XLogP4.38
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate?
The IUPAC name of [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate (CID 6709163) is [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate.
What is the SMILES notation for [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate?
The canonical SMILES for [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate is CC(=O)O[C@H](c1cc(Br)c(CCCCO)o1)[C@H](C)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate?
The InChIKey is OYLAUOWOTNVWNO-AGRHKRQWSA-N. The full InChI is InChI=1S/C22H32BrNO7/c1-12(2)19-22(5,6)31-21(28)24(19)20(27)13(3)18(29-14(4)26)17-11-15(23)16(30-17)9-7-8-10-25/h11-13,18-19,25H,7-10H2,1-6H3/t13-,18-,19-/m0/s1.
What are the key properties of [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate?
[(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate has a molecular weight of 502.40 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate is sourced from PubChem (CID 6709163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).