(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal

C22H31NO4Si — CID 11315596

IUPAC(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal
SMILESCC(C)(C)[C@H]1COC(=O)N1C(=O)/C=C/C[C@@H](CC=O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H31NO4Si/c1-22(2,3)19-16-27-21(26)23(19)20(25)13-9-12-18(14-15-24)28(4,5)17-10-7-6-8-11-17/h6-11,13,15,18-19H,12,14,16H2,1-5H3/b13-9+/t18-,19+/m0/s1
InChIKeyQRTZOXZTFKTWMX-RBAMYAFPSA-N
MW401.58 g/mol
LogP3.90
Rot. Bonds7

About (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal

(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal (PubChem CID 11315596) has the molecular formula C22H31NO4Si and a molecular weight of 401.58 g/mol. Its IUPAC name is (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal.

Molecular Properties

Compound Name(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal
PubChem CID11315596
Molecular FormulaC22H31NO4Si
Molecular Weight401.58 g/mol
Exact Mass401.20
IUPAC Name(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal
SMILESCC(C)(C)[C@H]1COC(=O)N1C(=O)/C=C/C[C@@H](CC=O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H31NO4Si/c1-22(2,3)19-16-27-21(26)23(19)20(25)13-9-12-18(14-15-24)28(4,5)17-10-7-6-8-11-17/h6-11,13,15,18-19H,12,14,16H2,1-5H3/b13-9+/t18-,19+/m0/s1
InChIKeyQRTZOXZTFKTWMX-RBAMYAFPSA-N
XLogP3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal
CID 101183115
3-[(2R,3S)-3-[dimethyl(phenyl)silyl]-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 10019755
(4S)-4-tert-butyl-3-[(3S)-3-[dimethyl(phenyl)silyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one
CID 11199712
3-[(2S,3S)-3-[dimethyl(phenyl)silyl]-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 10404607
(E,3S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal
CID 10972140
(4S)-4-tert-butyl-3-[(3R)-3-[dimethyl(phenyl)silyl]butanoyl]-1,3-oxazolidin-2-one
CID 11268042
(4S)-4-tert-butyl-3-[(3R)-3-[dimethyl(phenyl)silyl]heptanoyl]-1,3-oxazolidin-2-one
CID 11452088
(4S)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44521101
(4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 100979644
3-[(2S,3R)-3-[dimethyl(phenyl)silyl]-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 135581010
3-[(2R,3R)-3-[dimethyl(phenyl)silyl]-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 135717552
(4S)-4-tert-butyl-3-[(3S)-3-[dimethyl(phenyl)silyl]heptanoyl]-1,3-oxazolidin-2-one
CID 135828013

Frequently Asked Questions

What is the IUPAC name of (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal?
The IUPAC name of (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal (CID 11315596) is (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal.
What is the SMILES notation for (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal?
The canonical SMILES for (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal is CC(C)(C)[C@H]1COC(=O)N1C(=O)/C=C/C[C@@H](CC=O)[Si](C)(C)c1ccccc1.
What is the InChIKey of (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal?
The InChIKey is QRTZOXZTFKTWMX-RBAMYAFPSA-N. The full InChI is InChI=1S/C22H31NO4Si/c1-22(2,3)19-16-27-21(26)23(19)20(25)13-9-12-18(14-15-24)28(4,5)17-10-7-6-8-11-17/h6-11,13,15,18-19H,12,14,16H2,1-5H3/b13-9+/t18-,19+/m0/s1.
What are the key properties of (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal?
(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal has a molecular weight of 401.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal is sourced from PubChem (CID 11315596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).