(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one

C24H48O3Si — CID 46193210

IUPAC(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one
SMILESCCCCCCCCCCCCCC[C@@H]1OCC(=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(21(25)20-26-22)27-28(5,6)24(2,3)4/h22-23H,7-20H2,1-6H3/t22-,23-/m0/s1
InChIKeyNEMGRURFZKYNTG-GOTSBHOMSA-N
MW412.73 g/mol
LogP7.44
Rot. Bonds15

About (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one

(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one (PubChem CID 46193210) has the molecular formula C24H48O3Si and a molecular weight of 412.73 g/mol. Its IUPAC name is (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one.

Molecular Properties

Compound Name(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one
PubChem CID46193210
Molecular FormulaC24H48O3Si
Molecular Weight412.73 g/mol
Exact Mass412.34
IUPAC Name(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one
SMILESCCCCCCCCCCCCCC[C@@H]1OCC(=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(21(25)20-26-22)27-28(5,6)24(2,3)4/h22-23H,7-20H2,1-6H3/t22-,23-/m0/s1
InChIKeyNEMGRURFZKYNTG-GOTSBHOMSA-N
XLogP7.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.73
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,6R)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 13070170
(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 13070171
1-[(3R,11R,12R)-3,11,12-trimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-5-trimethylsilylpentan-1-one
CID 60075320
5-[dimethyl(propan-2-yl)silyl]-1-[(3R,11R,12R)-3,11,12-trimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]pentan-1-one
CID 60075321
5-[dimethyl(propan-2-yl)silyl]-1-[(2S,3R,11R,12R)-3,11,12-trimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]pentan-1-one
CID 60075324
(2S,5S)-5-butyl-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-one
CID 148765468
1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]ethanone
CID 168819978
(2R)-3-[(1S)-1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde
CID 175955552
(2R,3R)-3-[(1S)-1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde
CID 177269506
3-[1-Tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde
CID 177269512
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolane-2-carbaldehyde
CID 10661985
(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11313517

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one?
The IUPAC name of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one (CID 46193210) is (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one.
What is the SMILES notation for (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one?
The canonical SMILES for (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one is CCCCCCCCCCCCCC[C@@H]1OCC(=O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one?
The InChIKey is NEMGRURFZKYNTG-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H48O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(21(25)20-26-22)27-28(5,6)24(2,3)4/h22-23H,7-20H2,1-6H3/t22-,23-/m0/s1.
What are the key properties of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one?
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one has a molecular weight of 412.73 g/mol, XLogP of 7.44, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one is sourced from PubChem (CID 46193210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).