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

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

(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 6709616) has the molecular formula C23H28BrNO8 and a molecular weight of 526.38 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name	(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID	6709616
Molecular Formula	C23H28BrNO8
Molecular Weight	526.38 g/mol
Exact Mass	525.10
IUPAC Name	(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one
SMILES	C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]1O[C@](O)(CCCOCCO)C(Br)=CC1=O
InChI	InChI=1S/C23H28BrNO8/c1-15(20-18(27)13-19(24)23(30,33-20)8-5-10-31-11-9-26)21(28)25-17(14-32-22(25)29)12-16-6-3-2-4-7-16/h2-4,6-7,13,15,17,20,26,30H,5,8-12,14H2,1H3/t15-,17-,20-,23+/m0/s1
InChIKey	HLBBIECQVVUKJO-RWNBKVOJSA-N
XLogP	1.94
TPSA	122.60 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one (CID 6709616) is (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]1O[C@](O)(CCCOCCO)C(Br)=CC1=O.

What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one?

The InChIKey is HLBBIECQVVUKJO-RWNBKVOJSA-N. The full InChI is InChI=1S/C23H28BrNO8/c1-15(20-18(27)13-19(24)23(30,33-20)8-5-10-31-11-9-26)21(28)25-17(14-32-22(25)29)12-16-6-3-2-4-7-16/h2-4,6-7,13,15,17,20,26,30H,5,8-12,14H2,1H3/t15-,17-,20-,23+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 526.38 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 6709616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).