tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate

C23H42O6Si — CID 162417745

IUPACtert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate
SMILESCC/C=C/C[C@@H](OC(=O)OC(C)(C)C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O1
InChIInChI=1S/C23H42O6Si/c1-10-11-12-13-17(27-21(25)28-22(2,3)4)19-16-20(18(26-19)14-15-24)29-30(8,9)23(5,6)7/h11-12,15,17-20H,10,13-14,16H2,1-9H3/b12-11+/t17-,18+,19-,20+/m1/s1
InChIKeyIULCTPIJNIMHHQ-RZXIEHSQSA-N
MW442.67 g/mol
LogP5.80
Rot. Bonds9

About tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate

tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate (PubChem CID 162417745) has the molecular formula C23H42O6Si and a molecular weight of 442.67 g/mol. Its IUPAC name is tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate
PubChem CID162417745
Molecular FormulaC23H42O6Si
Molecular Weight442.67 g/mol
Exact Mass442.28
IUPAC Nametert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate
SMILESCC/C=C/C[C@@H](OC(=O)OC(C)(C)C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O1
InChIInChI=1S/C23H42O6Si/c1-10-11-12-13-17(27-21(25)28-22(2,3)4)19-16-20(18(26-19)14-15-24)29-30(8,9)23(5,6)7/h11-12,15,17-20H,10,13-14,16H2,1-9H3/b12-11+/t17-,18+,19-,20+/m1/s1
InChIKeyIULCTPIJNIMHHQ-RZXIEHSQSA-N
XLogP5.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2E,4R,9S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12,14,14-tetramethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
CID 25001640
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
CID 56590641
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
CID 56590710
(2R,3aR,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101950827

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate?
The IUPAC name of tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate (CID 162417745) is tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate.
What is the SMILES notation for tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate?
The canonical SMILES for tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate is CC/C=C/C[C@@H](OC(=O)OC(C)(C)C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O1.
What is the InChIKey of tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate?
The InChIKey is IULCTPIJNIMHHQ-RZXIEHSQSA-N. The full InChI is InChI=1S/C23H42O6Si/c1-10-11-12-13-17(27-21(25)28-22(2,3)4)19-16-20(18(26-19)14-15-24)29-30(8,9)23(5,6)7/h11-12,15,17-20H,10,13-14,16H2,1-9H3/b12-11+/t17-,18+,19-,20+/m1/s1.
What are the key properties of tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate?
tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate has a molecular weight of 442.67 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate is sourced from PubChem (CID 162417745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).