(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C24H30BrNO7 — CID 6667797

IUPAC(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](C)[C@H]1O[C@@](O)(CCCCCCO)C(Br)=CC1=O
InChIInChI=1S/C24H30BrNO7/c1-15(20-18(28)14-19(25)24(31,33-20)12-8-3-4-9-13-27)22(29)26-16(2)21(32-23(26)30)17-10-6-5-7-11-17/h5-7,10-11,14-16,20-21,27,31H,3-4,8-9,12-13H2,1-2H3/t15-,16-,20-,21-,24+/m1/s1
InChIKeyIVDIZZQOKYDTOJ-TYVUHQHWSA-N
MW524.41 g/mol
LogP3.61
Rot. Bonds9

About (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 6667797) has the molecular formula C24H30BrNO7 and a molecular weight of 524.41 g/mol. Its IUPAC name is (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID6667797
Molecular FormulaC24H30BrNO7
Molecular Weight524.41 g/mol
Exact Mass523.12
IUPAC Name(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](C)[C@H]1O[C@@](O)(CCCCCCO)C(Br)=CC1=O
InChIInChI=1S/C24H30BrNO7/c1-15(20-18(28)14-19(25)24(31,33-20)12-8-3-4-9-13-27)22(29)26-16(2)21(32-23(26)30)17-10-6-5-7-11-17/h5-7,10-11,14-16,20-21,27,31H,3-4,8-9,12-13H2,1-2H3/t15-,16-,20-,21-,24+/m1/s1
InChIKeyIVDIZZQOKYDTOJ-TYVUHQHWSA-N
XLogP3.61
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 6667797) is (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](C)[C@H]1O[C@@](O)(CCCCCCO)C(Br)=CC1=O.
What is the InChIKey of (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is IVDIZZQOKYDTOJ-TYVUHQHWSA-N. The full InChI is InChI=1S/C24H30BrNO7/c1-15(20-18(28)14-19(25)24(31,33-20)12-8-3-4-9-13-27)22(29)26-16(2)21(32-23(26)30)17-10-6-5-7-11-17/h5-7,10-11,14-16,20-21,27,31H,3-4,8-9,12-13H2,1-2H3/t15-,16-,20-,21-,24+/m1/s1.
What are the key properties of (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 524.41 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6667797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).