[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate

C25H48O5Si — CID 58901360

IUPAC[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate
SMILESC=CCOC(=O)[C@@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(C)C)C(C)C
InChIInChI=1S/C25H48O5Si/c1-13-14-28-25(27)24(17(4)5)29-23(26)15-22(21(12)16(2)3)30-31(18(6)7,19(8)9)20(10)11/h13,16-22,24H,1,14-15H2,2-12H3/t21-,22+,24+/m1/s1
InChIKeyRNXMURQDSCZJLU-GPXNEJASSA-N
MW456.74 g/mol
LogP6.53
Rot. Bonds14

About [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate

[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate (PubChem CID 58901360) has the molecular formula C25H48O5Si and a molecular weight of 456.74 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate
PubChem CID58901360
Molecular FormulaC25H48O5Si
Molecular Weight456.74 g/mol
Exact Mass456.33
IUPAC Name[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate
SMILESC=CCOC(=O)[C@@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(C)C)C(C)C
InChIInChI=1S/C25H48O5Si/c1-13-14-28-25(27)24(17(4)5)29-23(26)15-22(21(12)16(2)3)30-31(18(6)7,19(8)9)20(10)11/h13,16-22,24H,1,14-15H2,2-12H3/t21-,22+,24+/m1/s1
InChIKeyRNXMURQDSCZJLU-GPXNEJASSA-N
XLogP6.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate
CID 123863633
prop-2-enyl (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-5-oxoheptanoate
CID 11473830

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate (CID 58901360) is [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate is C=CCOC(=O)[C@@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(C)C)C(C)C.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate?
The InChIKey is RNXMURQDSCZJLU-GPXNEJASSA-N. The full InChI is InChI=1S/C25H48O5Si/c1-13-14-28-25(27)24(17(4)5)29-23(26)15-22(21(12)16(2)3)30-31(18(6)7,19(8)9)20(10)11/h13,16-22,24H,1,14-15H2,2-12H3/t21-,22+,24+/m1/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate?
[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate has a molecular weight of 456.74 g/mol, XLogP of 6.53, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate is sourced from PubChem (CID 58901360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).