[(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate

C18H34O4Si — CID 11493902

IUPAC[(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C18H34O4Si/c1-14(11-12-21-16(3)20)9-10-17(15(2)13-19)22-23(7,8)18(4,5)6/h11,13,15,17H,9-10,12H2,1-8H3/b14-11-/t15-,17-/m0/s1
InChIKeyNDBLLWPEPIXIEP-YFQQADKYSA-N
MW342.55 g/mol
LogP4.50
Rot. Bonds9

About [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate

[(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate (PubChem CID 11493902) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate.

Molecular Properties

Compound Name[(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate
PubChem CID11493902
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name[(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C18H34O4Si/c1-14(11-12-21-16(3)20)9-10-17(15(2)13-19)22-23(7,8)18(4,5)6/h11,13,15,17H,9-10,12H2,1-8H3/b14-11-/t15-,17-/m0/s1
InChIKeyNDBLLWPEPIXIEP-YFQQADKYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate?
The IUPAC name of [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate (CID 11493902) is [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate.
What is the SMILES notation for [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate?
The canonical SMILES for [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate is CC(=O)OC/C=C(/C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O.
What is the InChIKey of [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate?
The InChIKey is NDBLLWPEPIXIEP-YFQQADKYSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-14(11-12-21-16(3)20)9-10-17(15(2)13-19)22-23(7,8)18(4,5)6/h11,13,15,17H,9-10,12H2,1-8H3/b14-11-/t15-,17-/m0/s1.
What are the key properties of [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate?
[(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate has a molecular weight of 342.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxooct-2-enyl] acetate is sourced from PubChem (CID 11493902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).