(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one

C33H39NO4Si — CID 12018409

IUPAC(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C/C=C/C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H39NO4Si/c1-26(15-14-22-31(35)34-28(25-37-32(34)36)23-27-16-8-5-9-17-27)24-38-39(33(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-14,16-22,26,28H,15,23-25H2,1-4H3/b22-14+/t26-,28-/m1/s1
InChIKeyBKAPHTCNYQDRJJ-NTHYDAKXSA-N
MW541.76 g/mol
LogP5.74
Rot. Bonds10

About (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 12018409) has the molecular formula C33H39NO4Si and a molecular weight of 541.76 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID12018409
Molecular FormulaC33H39NO4Si
Molecular Weight541.76 g/mol
Exact Mass541.26
IUPAC Name(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C/C=C/C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H39NO4Si/c1-26(15-14-22-31(35)34-28(25-37-32(34)36)23-27-16-8-5-9-17-27)24-38-39(33(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-14,16-22,26,28H,15,23-25H2,1-4H3/b22-14+/t26-,28-/m1/s1
InChIKeyBKAPHTCNYQDRJJ-NTHYDAKXSA-N
XLogP5.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxypent-2-enoyl]-1,3-oxazolidin-2-one
CID 10908274
(4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one
CID 101241804
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(4R)-4-benzyl-3-[(2R,3R,4S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoyl]-1,3-oxazolidin-2-one
CID 102325351
(4R)-4-benzyl-3-[(E,2R,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11330400
[(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate
CID 57382156
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
(4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11592251
(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal
CID 11002007
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-3-[(E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101174119
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one
CID 12000541

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one (CID 12018409) is (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one is C[C@H](C/C=C/C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is BKAPHTCNYQDRJJ-NTHYDAKXSA-N. The full InChI is InChI=1S/C33H39NO4Si/c1-26(15-14-22-31(35)34-28(25-37-32(34)36)23-27-16-8-5-9-17-27)24-38-39(33(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-14,16-22,26,28H,15,23-25H2,1-4H3/b22-14+/t26-,28-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 541.76 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 12018409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).