tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate

C27H48O4Si — CID 42600417

IUPACtert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate
SMILESCC(C)[Si](O[C@H]([C@@H](C)COCc1ccccc1)[C@@H](C)C(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H48O4Si/c1-19(2)32(20(3)4,21(5)6)31-25(23(8)26(28)30-27(9,10)11)22(7)17-29-18-24-15-13-12-14-16-24/h12-16,19-23,25H,17-18H2,1-11H3/t22-,23+,25+/m0/s1
InChIKeyXKWLWSHWKGNCIQ-JBRSBNLGSA-N
MW464.76 g/mol
LogP7.38
Rot. Bonds12

About tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate

tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate (PubChem CID 42600417) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate
PubChem CID42600417
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Nametert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate
SMILESCC(C)[Si](O[C@H]([C@@H](C)COCc1ccccc1)[C@@H](C)C(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H48O4Si/c1-19(2)32(20(3)4,21(5)6)31-25(23(8)26(28)30-27(9,10)11)22(7)17-29-18-24-15-13-12-14-16-24/h12-16,19-23,25H,17-18H2,1-11H3/t22-,23+,25+/m0/s1
InChIKeyXKWLWSHWKGNCIQ-JBRSBNLGSA-N
XLogP7.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate with MolForge

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
5-Benzyloxy-3-oxopentanoic acid methyl ester
CID 10988255
Glutaric acid, 4-fluorobenzyl 2-methylhex-3-yl ester
CID 91704403
Glutaric acid, 2-fluorobenzyl 2-methylhex-3-yl ester
CID 91704436
Glutaric acid, 3-fluorobenzyl 2-methylhex-3-yl ester
CID 91704495
Glutaric acid, 1-(2-fluorophenyl)ethyl nonyl ester
CID 91707552
Glutaric acid, decyl 1-(2-fluorophenyl)ethyl ester
CID 91707553
Glutaric acid, 1-(2-fluorophenyl)ethyl isobutyl ester
CID 91711805
Glutaric acid, 1-(4-fluorophenyl)ethyl nonyl ester
CID 91711815
Glutaric acid, decyl 1-(4-fluorophenyl)ethyl ester
CID 91711816
Glutaric acid, 1-(4-fluorophenyl)ethyl undecyl ester
CID 91711817
Glutaric acid, 1-(2-fluorophenyl)ethyl 2-methylhex-3-yl ester
CID 91711855

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate?
The IUPAC name of tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate (CID 42600417) is tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate.
What is the SMILES notation for tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate?
The canonical SMILES for tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate is CC(C)[Si](O[C@H]([C@@H](C)COCc1ccccc1)[C@@H](C)C(=O)OC(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate?
The InChIKey is XKWLWSHWKGNCIQ-JBRSBNLGSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-19(2)32(20(3)4,21(5)6)31-25(23(8)26(28)30-27(9,10)11)22(7)17-29-18-24-15-13-12-14-16-24/h12-16,19-23,25H,17-18H2,1-11H3/t22-,23+,25+/m0/s1.
What are the key properties of tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate?
tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate has a molecular weight of 464.76 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S)-2,4-dimethyl-5-phenylmethoxy-3-tri(propan-2-yl)silyloxypentanoate is sourced from PubChem (CID 42600417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).