[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate

C27H50O7Si — CID 101497623

IUPAC[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
SMILESCCOCCO[C@@H](C/C=C/[C@@H]1OC(O[Si](C)(C)C(C)(C)C)C=C[C@@H]1OC(=O)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C27H50O7Si/c1-11-30-17-18-31-21(20(2)19-28)13-12-14-22-23(33-25(29)26(3,4)5)15-16-24(32-22)34-35(9,10)27(6,7)8/h12,14-16,20-24,28H,11,13,17-19H2,1-10H3/b14-12+/t20-,21-,22-,23-,24?/m0/s1
InChIKeyCCKHEMKSQZIASU-VVGIGHPLSA-N
MW514.78 g/mol
LogP5.24
Rot. Bonds13

About [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate

[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate (PubChem CID 101497623) has the molecular formula C27H50O7Si and a molecular weight of 514.78 g/mol. Its IUPAC name is [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
PubChem CID101497623
Molecular FormulaC27H50O7Si
Molecular Weight514.78 g/mol
Exact Mass514.33
IUPAC Name[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
SMILESCCOCCO[C@@H](C/C=C/[C@@H]1OC(O[Si](C)(C)C(C)(C)C)C=C[C@@H]1OC(=O)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C27H50O7Si/c1-11-30-17-18-31-21(20(2)19-28)13-12-14-22-23(33-25(29)26(3,4)5)15-16-24(32-22)34-35(9,10)27(6,7)8/h12,14-16,20-24,28H,11,13,17-19H2,1-10H3/b14-12+/t20-,21-,22-,23-,24?/m0/s1
InChIKeyCCKHEMKSQZIASU-VVGIGHPLSA-N
XLogP5.24
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.78
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate (CID 101497623) is [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate is CCOCCO[C@@H](C/C=C/[C@@H]1OC(O[Si](C)(C)C(C)(C)C)C=C[C@@H]1OC(=O)C(C)(C)C)[C@@H](C)CO.
What is the InChIKey of [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The InChIKey is CCKHEMKSQZIASU-VVGIGHPLSA-N. The full InChI is InChI=1S/C27H50O7Si/c1-11-30-17-18-31-21(20(2)19-28)13-12-14-22-23(33-25(29)26(3,4)5)15-16-24(32-22)34-35(9,10)27(6,7)8/h12,14-16,20-24,28H,11,13,17-19H2,1-10H3/b14-12+/t20-,21-,22-,23-,24?/m0/s1.
What are the key properties of [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate has a molecular weight of 514.78 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylhex-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101497623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).