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

C29H32BrNO8 — CID 6708890

IUPAC(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](Cc1ccccc1)[C@H]1O[C@@](O)(CCCOCCO)C(Br)=CC1=O
InChIInChI=1S/C29H32BrNO8/c1-19-25(21-11-6-3-7-12-21)38-28(35)31(19)27(34)22(17-20-9-4-2-5-10-20)26-23(33)18-24(30)29(36,39-26)13-8-15-37-16-14-32/h2-7,9-12,18-19,22,25-26,32,36H,8,13-17H2,1H3/t19-,22-,25-,26-,29+/m1/s1
InChIKeyGRJSCYBDCQLMEC-VMHVAYDKSA-N
MW602.48 g/mol
LogP3.68
Rot. Bonds11

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

(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 6708890) has the molecular formula C29H32BrNO8 and a molecular weight of 602.48 g/mol. Its IUPAC name is (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-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-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID6708890
Molecular FormulaC29H32BrNO8
Molecular Weight602.48 g/mol
Exact Mass601.13
IUPAC Name(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](Cc1ccccc1)[C@H]1O[C@@](O)(CCCOCCO)C(Br)=CC1=O
InChIInChI=1S/C29H32BrNO8/c1-19-25(21-11-6-3-7-12-21)38-28(35)31(19)27(34)22(17-20-9-4-2-5-10-20)26-23(33)18-24(30)29(36,39-26)13-8-15-37-16-14-32/h2-7,9-12,18-19,22,25-26,32,36H,8,13-17H2,1H3/t19-,22-,25-,26-,29+/m1/s1
InChIKeyGRJSCYBDCQLMEC-VMHVAYDKSA-N
XLogP3.68
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-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-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 6708890) is (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-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-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-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-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](Cc1ccccc1)[C@H]1O[C@@](O)(CCCOCCO)C(Br)=CC1=O.
What is the InChIKey of (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is GRJSCYBDCQLMEC-VMHVAYDKSA-N. The full InChI is InChI=1S/C29H32BrNO8/c1-19-25(21-11-6-3-7-12-21)38-28(35)31(19)27(34)22(17-20-9-4-2-5-10-20)26-23(33)18-24(30)29(36,39-26)13-8-15-37-16-14-32/h2-7,9-12,18-19,22,25-26,32,36H,8,13-17H2,1H3/t19-,22-,25-,26-,29+/m1/s1.
What are the key properties of (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 602.48 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6708890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).