3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate

C26H49ClO5Si — CID 178184692

IUPAC3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(=O)[C@H](C)C[C@@H](Cl)CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H49ClO5Si/c1-18(19(2)28)16-20(27)13-14-22-23(32-33(9,10)26(6,7)8)17-21(31-22)12-11-15-30-24(29)25(3,4)5/h18,20-23H,11-17H2,1-10H3/t18-,20+,21+,22+,23+/m1/s1
InChIKeyZUXKFKKHWGTXAW-PMAMDCHESA-N
MW505.21 g/mol
LogP6.91
Rot. Bonds12

About 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 178184692) has the molecular formula C26H49ClO5Si and a molecular weight of 505.21 g/mol. Its IUPAC name is 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID178184692
Molecular FormulaC26H49ClO5Si
Molecular Weight505.21 g/mol
Exact Mass504.30
IUPAC Name3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(=O)[C@H](C)C[C@@H](Cl)CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H49ClO5Si/c1-18(19(2)28)16-20(27)13-14-22-23(32-33(9,10)26(6,7)8)17-21(31-22)12-11-15-30-24(29)25(3,4)5/h18,20-23H,11-17H2,1-10H3/t18-,20+,21+,22+,23+/m1/s1
InChIKeyZUXKFKKHWGTXAW-PMAMDCHESA-N
XLogP6.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.21
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 178184691

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 178184692) is 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate is CC(=O)[C@H](C)C[C@@H](Cl)CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is ZUXKFKKHWGTXAW-PMAMDCHESA-N. The full InChI is InChI=1S/C26H49ClO5Si/c1-18(19(2)28)16-20(27)13-14-22-23(32-33(9,10)26(6,7)8)17-21(31-22)12-11-15-30-24(29)25(3,4)5/h18,20-23H,11-17H2,1-10H3/t18-,20+,21+,22+,23+/m1/s1.
What are the key properties of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 505.21 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178184692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).