tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane

C28H38O3Si — CID 135017591

IUPACtert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
SMILESC#C[C@H](C)[C@@H]1OC(C)(C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C28H38O3Si/c1-9-21(2)26-22(3)25(30-28(7,8)31-26)20-29-32(27(4,5)6,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h1,10-19,21-22,25-26H,20H2,2-8H3/t21-,22-,25-,26-/m0/s1
InChIKeyODPQCHLYUIAGAH-JPMIEVGJSA-N
MW450.70 g/mol
LogP4.99
Rot. Bonds6

About tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane

tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane (PubChem CID 135017591) has the molecular formula C28H38O3Si and a molecular weight of 450.70 g/mol. Its IUPAC name is tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
PubChem CID135017591
Molecular FormulaC28H38O3Si
Molecular Weight450.70 g/mol
Exact Mass450.26
IUPAC Nametert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
SMILESC#C[C@H](C)[C@@H]1OC(C)(C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C28H38O3Si/c1-9-21(2)26-22(3)25(30-28(7,8)31-26)20-29-32(27(4,5)6,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h1,10-19,21-22,25-26H,20H2,2-8H3/t21-,22-,25-,26-/m0/s1
InChIKeyODPQCHLYUIAGAH-JPMIEVGJSA-N
XLogP4.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.70
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane (CID 135017591) is tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane is C#C[C@H](C)[C@@H]1OC(C)(C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane?
The InChIKey is ODPQCHLYUIAGAH-JPMIEVGJSA-N. The full InChI is InChI=1S/C28H38O3Si/c1-9-21(2)26-22(3)25(30-28(7,8)31-26)20-29-32(27(4,5)6,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h1,10-19,21-22,25-26H,20H2,2-8H3/t21-,22-,25-,26-/m0/s1.
What are the key properties of tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane?
tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane has a molecular weight of 450.70 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4R,5R,6S)-6-[(2S)-but-3-yn-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 135017591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).