tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

C29H54O8Si — CID 10507049

IUPACtert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1OC(C)(C)O[C@@H]1/C=C/[C@H](O)C[C@@H]1C[C@H](CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C29H54O8Si/c1-26(2,3)37-25(31)19-24-23(35-29(9,10)36-24)14-13-20(30)17-22-18-21(33-28(7,8)34-22)15-16-32-38(11,12)27(4,5)6/h13-14,20-24,30H,15-19H2,1-12H3/b14-13+/t20-,21-,22+,23+,24+/m0/s1
InChIKeyOKDPSWJAWIETFR-WQAWENRGSA-N
MW558.83 g/mol
LogP5.87
Rot. Bonds10

About tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (PubChem CID 10507049) has the molecular formula C29H54O8Si and a molecular weight of 558.83 g/mol. Its IUPAC name is tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
PubChem CID10507049
Molecular FormulaC29H54O8Si
Molecular Weight558.83 g/mol
Exact Mass558.36
IUPAC Nametert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1OC(C)(C)O[C@@H]1/C=C/[C@H](O)C[C@@H]1C[C@H](CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C29H54O8Si/c1-26(2,3)37-25(31)19-24-23(35-29(9,10)36-24)14-13-20(30)17-22-18-21(33-28(7,8)34-22)15-16-32-38(11,12)27(4,5)6/h13-14,20-24,30H,15-19H2,1-12H3/b14-13+/t20-,21-,22+,23+,24+/m0/s1
InChIKeyOKDPSWJAWIETFR-WQAWENRGSA-N
XLogP5.87
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.83
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (CID 10507049) is tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1OC(C)(C)O[C@@H]1/C=C/[C@H](O)C[C@@H]1C[C@H](CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is OKDPSWJAWIETFR-WQAWENRGSA-N. The full InChI is InChI=1S/C29H54O8Si/c1-26(2,3)37-25(31)19-24-23(35-29(9,10)36-24)14-13-20(30)17-22-18-21(33-28(7,8)34-22)15-16-32-38(11,12)27(4,5)6/h13-14,20-24,30H,15-19H2,1-12H3/b14-13+/t20-,21-,22+,23+,24+/m0/s1.
What are the key properties of tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 558.83 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,5R)-5-[(E,3R)-4-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxybut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 10507049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).