(4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C22H33NO5Si — CID 44604475

IUPAC(4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)[C@@H](O)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO5Si/c1-16(19(24)13-10-14-28-29(5,6)22(2,3)4)20(25)23-18(15-27-21(23)26)17-11-8-7-9-12-17/h7-13,16,18-19,24H,14-15H2,1-6H3/b13-10+/t16-,18+,19+/m1/s1
InChIKeyHTNRIVBKBFJQJX-DWMNMANXSA-N
MW419.59 g/mol
LogP4.28
Rot. Bonds7

About (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 44604475) has the molecular formula C22H33NO5Si and a molecular weight of 419.59 g/mol. Its IUPAC name is (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID44604475
Molecular FormulaC22H33NO5Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name(4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)[C@@H](O)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO5Si/c1-16(19(24)13-10-14-28-29(5,6)22(2,3)4)20(25)23-18(15-27-21(23)26)17-11-8-7-9-12-17/h7-13,16,18-19,24H,14-15H2,1-6H3/b13-10+/t16-,18+,19+/m1/s1
InChIKeyHTNRIVBKBFJQJX-DWMNMANXSA-N
XLogP4.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 44604475) is (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)[C@@H](O)/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is HTNRIVBKBFJQJX-DWMNMANXSA-N. The full InChI is InChI=1S/C22H33NO5Si/c1-16(19(24)13-10-14-28-29(5,6)22(2,3)4)20(25)23-18(15-27-21(23)26)17-11-8-7-9-12-17/h7-13,16,18-19,24H,14-15H2,1-6H3/b13-10+/t16-,18+,19+/m1/s1.
What are the key properties of (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 419.59 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 44604475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).