[(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate

C29H36O5Si — CID 10480830

IUPAC[(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate
SMILESC=C=C[C@H](OC(C)=O)[C@H]1O[C@H](OCC)C=C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36O5Si/c1-7-15-25(32-22(3)30)28-26(20-21-27(33-28)31-8-2)34-35(29(4,5)6,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-21,25-28H,1,8H2,2-6H3/t25-,26-,27-,28+/m0/s1
InChIKeyUAKZEVNJPGDBKC-LAJGZZDBSA-N
MW492.69 g/mol
LogP4.52
Rot. Bonds9

About [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate

[(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate (PubChem CID 10480830) has the molecular formula C29H36O5Si and a molecular weight of 492.69 g/mol. Its IUPAC name is [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate
PubChem CID10480830
Molecular FormulaC29H36O5Si
Molecular Weight492.69 g/mol
Exact Mass492.23
IUPAC Name[(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate
SMILESC=C=C[C@H](OC(C)=O)[C@H]1O[C@H](OCC)C=C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36O5Si/c1-7-15-25(32-22(3)30)28-26(20-21-27(33-28)31-8-2)34-35(29(4,5)6,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-21,25-28H,1,8H2,2-6H3/t25-,26-,27-,28+/m0/s1
InChIKeyUAKZEVNJPGDBKC-LAJGZZDBSA-N
XLogP4.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate?
The IUPAC name of [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate (CID 10480830) is [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate.
What is the SMILES notation for [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate?
The canonical SMILES for [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate is C=C=C[C@H](OC(C)=O)[C@H]1O[C@H](OCC)C=C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate?
The InChIKey is UAKZEVNJPGDBKC-LAJGZZDBSA-N. The full InChI is InChI=1S/C29H36O5Si/c1-7-15-25(32-22(3)30)28-26(20-21-27(33-28)31-8-2)34-35(29(4,5)6,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-21,25-28H,1,8H2,2-6H3/t25-,26-,27-,28+/m0/s1.
What are the key properties of [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate?
[(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate has a molecular weight of 492.69 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate is sourced from PubChem (CID 10480830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).