[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate

C23H38O4Si — CID 101178489

IUPAC[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate
SMILESCC(C)[Si](OC[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H]1O[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C23H38O4Si/c1-15(2)28(16(3)4,17(5)6)25-14-21(18(7)22-19(8)26-22)27-23(24)20-12-10-9-11-13-20/h9-13,15-19,21-22H,14H2,1-8H3/t18-,19-,21-,22+/m0/s1
InChIKeyZBLMNKDPYILHRV-BLKABHOGSA-N
MW406.64 g/mol
LogP5.83
Rot. Bonds10

About [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate

[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate (PubChem CID 101178489) has the molecular formula C23H38O4Si and a molecular weight of 406.64 g/mol. Its IUPAC name is [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate
PubChem CID101178489
Molecular FormulaC23H38O4Si
Molecular Weight406.64 g/mol
Exact Mass406.25
IUPAC Name[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate
SMILESCC(C)[Si](OC[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H]1O[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C23H38O4Si/c1-15(2)28(16(3)4,17(5)6)25-14-21(18(7)22-19(8)26-22)27-23(24)20-12-10-9-11-13-20/h9-13,15-19,21-22H,14H2,1-8H3/t18-,19-,21-,22+/m0/s1
InChIKeyZBLMNKDPYILHRV-BLKABHOGSA-N
XLogP5.83
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate
CID 58510408
[(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate
CID 101178494
[5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate
CID 131861897
[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 135903539
[(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate
CID 11082658
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate
CID 138108810
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
benzyl (2S)-2-amino-3-tri(propan-2-yl)silyloxypropanoate
CID 10089317

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate?
The IUPAC name of [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate (CID 101178489) is [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate?
The canonical SMILES for [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate is CC(C)[Si](OC[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H]1O[C@H]1C)(C(C)C)C(C)C.
What is the InChIKey of [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate?
The InChIKey is ZBLMNKDPYILHRV-BLKABHOGSA-N. The full InChI is InChI=1S/C23H38O4Si/c1-15(2)28(16(3)4,17(5)6)25-14-21(18(7)22-19(8)26-22)27-23(24)20-12-10-9-11-13-20/h9-13,15-19,21-22H,14H2,1-8H3/t18-,19-,21-,22+/m0/s1.
What are the key properties of [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate?
[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate has a molecular weight of 406.64 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate is sourced from PubChem (CID 101178489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).