(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one

C23H27NO5 — CID 102386100

IUPAC(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](O)CCCOCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-17(21(25)13-8-14-28-15-18-9-4-2-5-10-18)22(26)24-20(16-29-23(24)27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21,25H,8,13-16H2,1H3/t17-,20+,21+/m0/s1
InChIKeyIJEIJVJNHDVDIJ-IOMROCGXSA-N
MW397.47 g/mol
LogP3.70
Rot. Bonds9

About (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 102386100) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID102386100
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](O)CCCOCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-17(21(25)13-8-14-28-15-18-9-4-2-5-10-18)22(26)24-20(16-29-23(24)27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21,25H,8,13-16H2,1H3/t17-,20+,21+/m0/s1
InChIKeyIJEIJVJNHDVDIJ-IOMROCGXSA-N
XLogP3.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 102386100) is (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](O)CCCOCc1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is IJEIJVJNHDVDIJ-IOMROCGXSA-N. The full InChI is InChI=1S/C23H27NO5/c1-17(21(25)13-8-14-28-15-18-9-4-2-5-10-18)22(26)24-20(16-29-23(24)27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21,25H,8,13-16H2,1H3/t17-,20+,21+/m0/s1.
What are the key properties of (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 397.47 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102386100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).