(2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal

C15H30O3Si — CID 10913151

IUPAC(2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal
SMILESCC(C=O)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C
InChIInChI=1S/C15H30O3Si/c1-11(9-16)13-12(2)10-17-19(18-13,14(3,4)5)15(6,7)8/h9,11-13H,10H2,1-8H3/t11?,12-,13-/m0/s1
InChIKeyWIOFKUNKLKYLOV-SPOOISQMSA-N
MW286.49 g/mol
LogP3.92
Rot. Bonds2

About (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal

(2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal (PubChem CID 10913151) has the molecular formula C15H30O3Si and a molecular weight of 286.49 g/mol. Its IUPAC name is (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal
PubChem CID10913151
Molecular FormulaC15H30O3Si
Molecular Weight286.49 g/mol
Exact Mass286.20
IUPAC Name(2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal
SMILESCC(C=O)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C
InChIInChI=1S/C15H30O3Si/c1-11(9-16)13-12(2)10-17-19(18-13,14(3,4)5)15(6,7)8/h9,11-13H,10H2,1-8H3/t11?,12-,13-/m0/s1
InChIKeyWIOFKUNKLKYLOV-SPOOISQMSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal?
The IUPAC name of (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal (CID 10913151) is (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal.
What is the SMILES notation for (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal?
The canonical SMILES for (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal is CC(C=O)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C.
What is the InChIKey of (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal?
The InChIKey is WIOFKUNKLKYLOV-SPOOISQMSA-N. The full InChI is InChI=1S/C15H30O3Si/c1-11(9-16)13-12(2)10-17-19(18-13,14(3,4)5)15(6,7)8/h9,11-13H,10H2,1-8H3/t11?,12-,13-/m0/s1.
What are the key properties of (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal?
(2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal has a molecular weight of 286.49 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]propanal is sourced from PubChem (CID 10913151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).