(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one

C22H44O4Si — CID 134998310

IUPAC(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one
SMILESCCCCCCCCC[C@](O)([C@@]1(C)O[C@](C)(C(C)(C)C)OC1=O)[Si](C)(C)C
InChIInChI=1S/C22H44O4Si/c1-10-11-12-13-14-15-16-17-22(24,27(7,8)9)20(5)18(23)25-21(6,26-20)19(2,3)4/h24H,10-17H2,1-9H3/t20-,21+,22+/m0/s1
InChIKeyQMFANXOIBFYWGF-BHDDXSALSA-N
MW400.68 g/mol
LogP5.83
Rot. Bonds10

About (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one (PubChem CID 134998310) has the molecular formula C22H44O4Si and a molecular weight of 400.68 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one
PubChem CID134998310
Molecular FormulaC22H44O4Si
Molecular Weight400.68 g/mol
Exact Mass400.30
IUPAC Name(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one
SMILESCCCCCCCCC[C@](O)([C@@]1(C)O[C@](C)(C(C)(C)C)OC1=O)[Si](C)(C)C
InChIInChI=1S/C22H44O4Si/c1-10-11-12-13-14-15-16-17-22(24,27(7,8)9)20(5)18(23)25-21(6,26-20)19(2,3)4/h24H,10-17H2,1-9H3/t20-,21+,22+/m0/s1
InChIKeyQMFANXOIBFYWGF-BHDDXSALSA-N
XLogP5.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilylpropyl]-2,5-dimethyl-1,3-dioxolan-4-one
CID 134998307
methyl (2R,3R)-2,3-dihydroxy-2-methyl-3-trimethylsilyldodecanoate
CID 101200540

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one (CID 134998310) is (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one is CCCCCCCCC[C@](O)([C@@]1(C)O[C@](C)(C(C)(C)C)OC1=O)[Si](C)(C)C.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one?
The InChIKey is QMFANXOIBFYWGF-BHDDXSALSA-N. The full InChI is InChI=1S/C22H44O4Si/c1-10-11-12-13-14-15-16-17-22(24,27(7,8)9)20(5)18(23)25-21(6,26-20)19(2,3)4/h24H,10-17H2,1-9H3/t20-,21+,22+/m0/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one has a molecular weight of 400.68 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilyldecyl]-2,5-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 134998310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).