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

C38H72O7Si — CID 50900516

IUPAC[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCC[C@H](O)[C@H](C)[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)OC(C)OCC
InChIInChI=1S/C38H72O7Si/c1-13-15-16-17-18-19-20-21-22-24-31(39)29(3)32(42-30(4)41-14-2)25-23-26-33-34(44-36(40)37(5,6)7)27-28-35(43-33)45-46(11,12)38(8,9)10/h23,26-35,39H,13-22,24-25H2,1-12H3/b26-23+/t29-,30?,31-,32-,33-,34-,35?/m0/s1
InChIKeyRJWGTQFRKBANAB-RBBGAKHYSA-N
MW669.07 g/mol
LogP9.88
Rot. Bonds22

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

[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate (PubChem CID 50900516) has the molecular formula C38H72O7Si and a molecular weight of 669.07 g/mol. Its IUPAC name is [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-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,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
PubChem CID50900516
Molecular FormulaC38H72O7Si
Molecular Weight669.07 g/mol
Exact Mass668.50
IUPAC Name[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCC[C@H](O)[C@H](C)[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)OC(C)OCC
InChIInChI=1S/C38H72O7Si/c1-13-15-16-17-18-19-20-21-22-24-31(39)29(3)32(42-30(4)41-14-2)25-23-26-33-34(44-36(40)37(5,6)7)27-28-35(43-33)45-46(11,12)38(8,9)10/h23,26-35,39H,13-22,24-25H2,1-12H3/b26-23+/t29-,30?,31-,32-,33-,34-,35?/m0/s1
InChIKeyRJWGTQFRKBANAB-RBBGAKHYSA-N
XLogP9.88
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.07
LogP ≤ 59.88
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': 'het-C-het_not_in_ring', '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,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-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,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate (CID 50900516) is [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-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,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-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,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate is CCCCCCCCCCC[C@H](O)[C@H](C)[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)OC(C)OCC.
What is the InChIKey of [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The InChIKey is RJWGTQFRKBANAB-RBBGAKHYSA-N. The full InChI is InChI=1S/C38H72O7Si/c1-13-15-16-17-18-19-20-21-22-24-31(39)29(3)32(42-30(4)41-14-2)25-23-26-33-34(44-36(40)37(5,6)7)27-28-35(43-33)45-46(11,12)38(8,9)10/h23,26-35,39H,13-22,24-25H2,1-12H3/b26-23+/t29-,30?,31-,32-,33-,34-,35?/m0/s1.
What are the key properties of [(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E,4S,5S,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate has a molecular weight of 669.07 g/mol, XLogP of 9.88, 22 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,6S)-4-(1-ethoxyethoxy)-6-hydroxy-5-methylheptadec-1-enyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 50900516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).