6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one

C21H36O5Si — CID 10668477

IUPAC6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one
SMILESC=Cc1c(OC)cc(CC(O)CCCCCO[Si](C)(C)C(C)(C)C)oc1=O
InChIInChI=1S/C21H36O5Si/c1-8-18-19(24-5)15-17(26-20(18)23)14-16(22)12-10-9-11-13-25-27(6,7)21(2,3)4/h8,15-16,22H,1,9-14H2,2-7H3
InChIKeyIJBIWYKUJDCZHK-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.78
Rot. Bonds11

About 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one

6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one (PubChem CID 10668477) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one
PubChem CID10668477
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one
SMILESC=Cc1c(OC)cc(CC(O)CCCCCO[Si](C)(C)C(C)(C)C)oc1=O
InChIInChI=1S/C21H36O5Si/c1-8-18-19(24-5)15-17(26-20(18)23)14-16(22)12-10-9-11-13-25-27(6,7)21(2,3)4/h8,15-16,22H,1,9-14H2,2-7H3
InChIKeyIJBIWYKUJDCZHK-UHFFFAOYSA-N
XLogP4.78
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one?
The IUPAC name of 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one (CID 10668477) is 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one.
What is the SMILES notation for 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one?
The canonical SMILES for 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one is C=Cc1c(OC)cc(CC(O)CCCCCO[Si](C)(C)C(C)(C)C)oc1=O.
What is the InChIKey of 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one?
The InChIKey is IJBIWYKUJDCZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-8-18-19(24-5)15-17(26-20(18)23)14-16(22)12-10-9-11-13-25-27(6,7)21(2,3)4/h8,15-16,22H,1,9-14H2,2-7H3.
What are the key properties of 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one?
6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one has a molecular weight of 396.60 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyheptyl]-3-ethenyl-4-methoxypyran-2-one is sourced from PubChem (CID 10668477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).