[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate

C31H42BrNO10 — CID 6709179

IUPAC[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate
SMILESCO[C@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)[C@H](OC(C)=O)c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1
InChIInChI=1S/C31H42BrNO10/c1-19(2)28-31(4,5)43-30(37)33(28)29(36)27(38-6)26(41-20(3)35)25-15-23(32)24(42-25)13-10-14-39-18-22(16-34)40-17-21-11-8-7-9-12-21/h7-9,11-12,15,19,22,26-28,34H,10,13-14,16-18H2,1-6H3/t22-,26-,27+,28+/m1/s1
InChIKeyHROQRSNDFDATCA-HJCWDVFASA-N
MW668.58 g/mol
LogP4.97
Rot. Bonds16

About [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate

[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate (PubChem CID 6709179) has the molecular formula C31H42BrNO10 and a molecular weight of 668.58 g/mol. Its IUPAC name is [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate
PubChem CID6709179
Molecular FormulaC31H42BrNO10
Molecular Weight668.58 g/mol
Exact Mass667.20
IUPAC Name[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate
SMILESCO[C@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)[C@H](OC(C)=O)c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1
InChIInChI=1S/C31H42BrNO10/c1-19(2)28-31(4,5)43-30(37)33(28)29(36)27(38-6)26(41-20(3)35)25-15-23(32)24(42-25)13-10-14-39-18-22(16-34)40-17-21-11-8-7-9-12-21/h7-9,11-12,15,19,22,26-28,34H,10,13-14,16-18H2,1-6H3/t22-,26-,27+,28+/m1/s1
InChIKeyHROQRSNDFDATCA-HJCWDVFASA-N
XLogP4.97
TPSA133.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate?
The IUPAC name of [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate (CID 6709179) is [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate.
What is the SMILES notation for [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate?
The canonical SMILES for [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate is CO[C@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)[C@H](OC(C)=O)c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1.
What is the InChIKey of [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate?
The InChIKey is HROQRSNDFDATCA-HJCWDVFASA-N. The full InChI is InChI=1S/C31H42BrNO10/c1-19(2)28-31(4,5)43-30(37)33(28)29(36)27(38-6)26(41-20(3)35)25-15-23(32)24(42-25)13-10-14-39-18-22(16-34)40-17-21-11-8-7-9-12-21/h7-9,11-12,15,19,22,26-28,34H,10,13-14,16-18H2,1-6H3/t22-,26-,27+,28+/m1/s1.
What are the key properties of [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate?
[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate has a molecular weight of 668.58 g/mol, XLogP of 4.97, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate is sourced from PubChem (CID 6709179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).