(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C16H28O4Si — CID 134839644

IUPAC(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C16H28O4Si/c1-10-16(7,20-21(8,9)14(2,3)4)13-12(11-17)18-15(5,6)19-13/h1,11-13H,2-9H3/t12-,13-,16-/m1/s1
InChIKeyFDWQXONSDAGMLR-XJKCOSOUSA-N
MW312.48 g/mol
LogP3.12
Rot. Bonds4

About (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 134839644) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID134839644
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C16H28O4Si/c1-10-16(7,20-21(8,9)14(2,3)4)13-12(11-17)18-15(5,6)19-13/h1,11-13H,2-9H3/t12-,13-,16-/m1/s1
InChIKeyFDWQXONSDAGMLR-XJKCOSOUSA-N
XLogP3.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 134859522
(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-(3-oxopropyl)-1,3-dioxolane-4-carbaldehyde
CID 134887006
(4S,5R)-2,2-dimethyl-5-[2-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,3-dioxolane-4-carbaldehyde
CID 21771632
(4R,5R)-2,2-dimethyl-5-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-dioxolane-4-carbaldehyde
CID 177511705

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 134839644) is (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is FDWQXONSDAGMLR-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-10-16(7,20-21(8,9)14(2,3)4)13-12(11-17)18-15(5,6)19-13/h1,11-13H,2-9H3/t12-,13-,16-/m1/s1.
What are the key properties of (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 312.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 134839644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).