(2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol

C31H62O3Si2 — CID 45258501

IUPAC(2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol
SMILESCCCCCCC/C=C/C(C)=C/CC/C(=C/[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O3Si2/c1-13-14-15-16-17-18-19-21-26(2)22-20-23-27(35(9,10)30(3,4)5)24-28(33)29(25-32)34-36(11,12)31(6,7)8/h19,21-22,24,28-29,32-33H,13-18,20,23,25H2,1-12H3/b21-19+,26-22+,27-24-/t28-,29-/m1/s1
InChIKeyFOPIWWGMMJEWAQ-PTJSVDPHSA-N
MW539.01 g/mol
LogP9.35
Rot. Bonds16

About (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol

(2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol (PubChem CID 45258501) has the molecular formula C31H62O3Si2 and a molecular weight of 539.01 g/mol. Its IUPAC name is (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol
PubChem CID45258501
Molecular FormulaC31H62O3Si2
Molecular Weight539.01 g/mol
Exact Mass538.42
IUPAC Name(2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol
SMILESCCCCCCC/C=C/C(C)=C/CC/C(=C/[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O3Si2/c1-13-14-15-16-17-18-19-21-26(2)22-20-23-27(35(9,10)30(3,4)5)24-28(33)29(25-32)34-36(11,12)31(6,7)8/h19,21-22,24,28-29,32-33H,13-18,20,23,25H2,1-12H3/b21-19+,26-22+,27-24-/t28-,29-/m1/s1
InChIKeyFOPIWWGMMJEWAQ-PTJSVDPHSA-N
XLogP9.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol?
The IUPAC name of (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol (CID 45258501) is (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol.
What is the SMILES notation for (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol?
The canonical SMILES for (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol is CCCCCCC/C=C/C(C)=C/CC/C(=C/[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol?
The InChIKey is FOPIWWGMMJEWAQ-PTJSVDPHSA-N. The full InChI is InChI=1S/C31H62O3Si2/c1-13-14-15-16-17-18-19-21-26(2)22-20-23-27(35(9,10)30(3,4)5)24-28(33)29(25-32)34-36(11,12)31(6,7)8/h19,21-22,24,28-29,32-33H,13-18,20,23,25H2,1-12H3/b21-19+,26-22+,27-24-/t28-,29-/m1/s1.
What are the key properties of (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol?
(2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol has a molecular weight of 539.01 g/mol, XLogP of 9.35, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4Z,8E,10E)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-9-methyloctadeca-4,8,10-triene-1,3-diol is sourced from PubChem (CID 45258501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).