(4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C18H32O4Si — CID 59721595

IUPAC(4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O4Si/c1-9-10-14(22-23(7,8)17(2,3)4)11-12-15-16(13-19)21-18(5,6)20-15/h1,13-16H,10-12H2,2-8H3/t14?,15-,16+/m0/s1
InChIKeyXLJDQNWKGQHODK-MERJSTESSA-N
MW340.54 g/mol
LogP3.90
Rot. Bonds7

About (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 59721595) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID59721595
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name(4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O4Si/c1-9-10-14(22-23(7,8)17(2,3)4)11-12-15-16(13-19)21-18(5,6)20-15/h1,13-16H,10-12H2,2-8H3/t14?,15-,16+/m0/s1
InChIKeyXLJDQNWKGQHODK-MERJSTESSA-N
XLogP3.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 59721595) is (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is XLJDQNWKGQHODK-MERJSTESSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-9-10-14(22-23(7,8)17(2,3)4)11-12-15-16(13-19)21-18(5,6)20-15/h1,13-16H,10-12H2,2-8H3/t14?,15-,16+/m0/s1.
What are the key properties of (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 340.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 59721595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).