[(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate

C18H32O6Si — CID 5468986

IUPAC[(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/COC(C)=O
InChIInChI=1S/C18H32O6Si/c1-14(19)22-12-8-10-16(21)17(11-9-13-23-15(2)20)24-25(6,7)18(3,4)5/h8-11,16-17,21H,12-13H2,1-7H3/b10-8+,11-9+/t16-,17-/m0/s1
InChIKeyXRPIUKCIFUBHHO-MORPDLRTSA-N
MW372.53 g/mol
LogP2.98
Rot. Bonds9

About [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate

[(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate (PubChem CID 5468986) has the molecular formula C18H32O6Si and a molecular weight of 372.53 g/mol. Its IUPAC name is [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate
PubChem CID5468986
Molecular FormulaC18H32O6Si
Molecular Weight372.53 g/mol
Exact Mass372.20
IUPAC Name[(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/COC(C)=O
InChIInChI=1S/C18H32O6Si/c1-14(19)22-12-8-10-16(21)17(11-9-13-23-15(2)20)24-25(6,7)18(3,4)5/h8-11,16-17,21H,12-13H2,1-7H3/b10-8+,11-9+/t16-,17-/m0/s1
InChIKeyXRPIUKCIFUBHHO-MORPDLRTSA-N
XLogP2.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate?
The IUPAC name of [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate (CID 5468986) is [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate?
The canonical SMILES for [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate is CC(=O)OC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/COC(C)=O.
What is the InChIKey of [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate?
The InChIKey is XRPIUKCIFUBHHO-MORPDLRTSA-N. The full InChI is InChI=1S/C18H32O6Si/c1-14(19)22-12-8-10-16(21)17(11-9-13-23-15(2)20)24-25(6,7)18(3,4)5/h8-11,16-17,21H,12-13H2,1-7H3/b10-8+,11-9+/t16-,17-/m0/s1.
What are the key properties of [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate?
[(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate has a molecular weight of 372.53 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4S,5S,6E)-8-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienyl] acetate is sourced from PubChem (CID 5468986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).