[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate

C51H98O5Si — CID 140849696

IUPAC[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate
SMILESCCCCCCCC[C@@H]1C(C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(=O)CCC(CC)C(CC)C(CC)C(CC)C(CC)C(C)CC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H98O5Si/c1-16-23-24-25-26-29-33-46-45(32-30-27-28-31-34-49(52)54-38(8)9)47(37-48(46)56-57(14,15)51(11,12)13)55-50(53)36-35-40(18-3)42(20-5)44(22-7)43(21-6)41(19-4)39(10)17-2/h27,30,38-48H,16-26,28-29,31-37H2,1-15H3/b30-27-/t39?,40?,41?,42?,43?,44?,45?,46-,47+,48-/m1/s1
InChIKeyLVKABRHHOHWKQJ-XARJUJHBSA-N
MW819.43 g/mol
LogP15.70
Rot. Bonds31

About [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate

[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate (PubChem CID 140849696) has the molecular formula C51H98O5Si and a molecular weight of 819.43 g/mol. Its IUPAC name is [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate.

Molecular Properties

Compound Name[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate
PubChem CID140849696
Molecular FormulaC51H98O5Si
Molecular Weight819.43 g/mol
Exact Mass818.72
IUPAC Name[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate
SMILESCCCCCCCC[C@@H]1C(C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(=O)CCC(CC)C(CC)C(CC)C(CC)C(CC)C(C)CC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H98O5Si/c1-16-23-24-25-26-29-33-46-45(32-30-27-28-31-34-49(52)54-38(8)9)47(37-48(46)56-57(14,15)51(11,12)13)55-50(53)36-35-40(18-3)42(20-5)44(22-7)43(21-6)41(19-4)39(10)17-2/h27,30,38-48H,16-26,28-29,31-37H2,1-15H3/b30-27-/t39?,40?,41?,42?,43?,44?,45?,46-,47+,48-/m1/s1
InChIKeyLVKABRHHOHWKQJ-XARJUJHBSA-N
XLogP15.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.43
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate?
The IUPAC name of [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate (CID 140849696) is [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate.
What is the SMILES notation for [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate?
The canonical SMILES for [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate is CCCCCCCC[C@@H]1C(C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(=O)CCC(CC)C(CC)C(CC)C(CC)C(CC)C(C)CC)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate?
The InChIKey is LVKABRHHOHWKQJ-XARJUJHBSA-N. The full InChI is InChI=1S/C51H98O5Si/c1-16-23-24-25-26-29-33-46-45(32-30-27-28-31-34-49(52)54-38(8)9)47(37-48(46)56-57(14,15)51(11,12)13)55-50(53)36-35-40(18-3)42(20-5)44(22-7)43(21-6)41(19-4)39(10)17-2/h27,30,38-48H,16-26,28-29,31-37H2,1-15H3/b30-27-/t39?,40?,41?,42?,43?,44?,45?,46-,47+,48-/m1/s1.
What are the key properties of [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate?
[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate has a molecular weight of 819.43 g/mol, XLogP of 15.70, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate is sourced from PubChem (CID 140849696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).