[tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate

C38H76O6Si3 — CID 91751606

IUPAC[tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H76O6Si3/c1-17-18-21-24-30(42-45(11,12)36(2,3)4)27-28-32-31(33(29-35(40)41-32)43-46(13,14)37(5,6)7)25-22-19-20-23-26-34(39)44-47(15,16)38(8,9)10/h19,22,27-28,30-33,35,40H,17-18,20-21,23-26,29H2,1-16H3/b22-19-,28-27+/t30-,31+,32+,33-,35?/m0/s1
InChIKeyXQRPEYGADDUWES-HAMJELLFSA-N
MW713.28 g/mol
LogP11.29
Rot. Bonds17

About [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate

[tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate (PubChem CID 91751606) has the molecular formula C38H76O6Si3 and a molecular weight of 713.28 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate
PubChem CID91751606
Molecular FormulaC38H76O6Si3
Molecular Weight713.28 g/mol
Exact Mass712.49
IUPAC Name[tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H76O6Si3/c1-17-18-21-24-30(42-45(11,12)36(2,3)4)27-28-32-31(33(29-35(40)41-32)43-46(13,14)37(5,6)7)25-22-19-20-23-26-34(39)44-47(15,16)38(8,9)10/h19,22,27-28,30-33,35,40H,17-18,20-21,23-26,29H2,1-16H3/b22-19-,28-27+/t30-,31+,32+,33-,35?/m0/s1
InChIKeyXQRPEYGADDUWES-HAMJELLFSA-N
XLogP11.29
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.28
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate (CID 91751606) is [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate is CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate?
The InChIKey is XQRPEYGADDUWES-HAMJELLFSA-N. The full InChI is InChI=1S/C38H76O6Si3/c1-17-18-21-24-30(42-45(11,12)36(2,3)4)27-28-32-31(33(29-35(40)41-32)43-46(13,14)37(5,6)7)25-22-19-20-23-26-34(39)44-47(15,16)38(8,9)10/h19,22,27-28,30-33,35,40H,17-18,20-21,23-26,29H2,1-16H3/b22-19-,28-27+/t30-,31+,32+,33-,35?/m0/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate?
[tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate has a molecular weight of 713.28 g/mol, XLogP of 11.29, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (Z)-7-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-6-hydroxyoxan-3-yl]hept-5-enoate is sourced from PubChem (CID 91751606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).