[(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate

C28H54O5Si — CID 163319754

IUPAC[(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate
SMILESC/C=C\CCC[C@@H](O)C[C@H](O)[C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O5Si/c1-11-13-14-15-17-24(30)20-26(31)22(4)27(33-34(9,10)28(6,7)8)19-21(3)18-25(16-12-2)32-23(5)29/h11,13,19,22,24-27,30-31H,12,14-18,20H2,1-10H3/b13-11-,21-19+/t22-,24+,25+,26-,27+/m0/s1
InChIKeyJTHLRANDMSSMBR-SVBMKRFZSA-N
MW498.82 g/mol
LogP6.94
Rot. Bonds16

About [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate

[(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate (PubChem CID 163319754) has the molecular formula C28H54O5Si and a molecular weight of 498.82 g/mol. Its IUPAC name is [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate
PubChem CID163319754
Molecular FormulaC28H54O5Si
Molecular Weight498.82 g/mol
Exact Mass498.37
IUPAC Name[(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate
SMILESC/C=C\CCC[C@@H](O)C[C@H](O)[C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O5Si/c1-11-13-14-15-17-24(30)20-26(31)22(4)27(33-34(9,10)28(6,7)8)19-21(3)18-25(16-12-2)32-23(5)29/h11,13,19,22,24-27,30-31H,12,14-18,20H2,1-10H3/b13-11-,21-19+/t22-,24+,25+,26-,27+/m0/s1
InChIKeyJTHLRANDMSSMBR-SVBMKRFZSA-N
XLogP6.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.82
LogP ≤ 56.94
H-Bond Donors ≤ 52
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'}

Analyze [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate?
The IUPAC name of [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate (CID 163319754) is [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate.
What is the SMILES notation for [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate?
The canonical SMILES for [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate is C/C=C\CCC[C@@H](O)C[C@H](O)[C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate?
The InChIKey is JTHLRANDMSSMBR-SVBMKRFZSA-N. The full InChI is InChI=1S/C28H54O5Si/c1-11-13-14-15-17-24(30)20-26(31)22(4)27(33-34(9,10)28(6,7)8)19-21(3)18-25(16-12-2)32-23(5)29/h11,13,19,22,24-27,30-31H,12,14-18,20H2,1-10H3/b13-11-,21-19+/t22-,24+,25+,26-,27+/m0/s1.
What are the key properties of [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate?
[(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate has a molecular weight of 498.82 g/mol, XLogP of 6.94, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6E,8R,9S,10S,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl] acetate is sourced from PubChem (CID 163319754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).