(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol

C23H46O5Si2 — CID 134931236

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C#CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si2/c1-17(27-29(10,11)21(2,3)4)19-20(26-23(8,9)25-19)18(15-14-16-24)28-30(12,13)22(5,6)7/h17-20,24H,16H2,1-13H3/t17-,18-,19-,20-/m0/s1
InChIKeyAXCNAGGGQXTEEV-MUGJNUQGSA-N
MW458.79 g/mol
LogP5.30
Rot. Bonds6

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol (PubChem CID 134931236) has the molecular formula C23H46O5Si2 and a molecular weight of 458.79 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
PubChem CID134931236
Molecular FormulaC23H46O5Si2
Molecular Weight458.79 g/mol
Exact Mass458.29
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C#CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si2/c1-17(27-29(10,11)21(2,3)4)19-20(26-23(8,9)25-19)18(15-14-16-24)28-30(12,13)22(5,6)7/h17-20,24H,16H2,1-13H3/t17-,18-,19-,20-/m0/s1
InChIKeyAXCNAGGGQXTEEV-MUGJNUQGSA-N
XLogP5.30
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol with MolForge

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Related Compounds

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal
CID 11202744
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
CID 11317993
(3aR,4R,11R,11aR)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,7,8,11,11a-hexahydrocyclodeca[d][1,3]dioxole-7,8-diol
CID 11329457
(1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol
CID 11463690
(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
CID 71523919
(4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol
CID 101395990
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
CID 102201983
(2S)-5-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 134841833
(2S)-5-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 134841997
tert-butyl-[(1S)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynoxy]-dimethylsilane
CID 134880352
(4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol
CID 139249822
tert-butyl-[(1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane
CID 166449237

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol (CID 134931236) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C#CCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol?
The InChIKey is AXCNAGGGQXTEEV-MUGJNUQGSA-N. The full InChI is InChI=1S/C23H46O5Si2/c1-17(27-29(10,11)21(2,3)4)19-20(26-23(8,9)25-19)18(15-14-16-24)28-30(12,13)22(5,6)7/h17-20,24H,16H2,1-13H3/t17-,18-,19-,20-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol has a molecular weight of 458.79 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol is sourced from PubChem (CID 134931236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).