(1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one

C22H40O4Si — CID 15737219

IUPAC(1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one
SMILESC[C@@H]1CCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2/C=C\C(=O)O1
InChIInChI=1S/C22H40O4Si/c1-17-13-11-9-7-8-10-12-14-19(26-27(5,6)22(2,3)4)21-18(25-21)15-16-20(23)24-17/h15-19,21H,7-14H2,1-6H3/b16-15-/t17-,18+,19+,21-/m1/s1
InChIKeyJGJZASWIPAVXSF-GWENYHFKSA-N
MW396.64 g/mol
LogP5.77
Rot. Bonds2

About (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one

(1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one (PubChem CID 15737219) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one.

Molecular Properties

Compound Name(1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one
PubChem CID15737219
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one
SMILESC[C@@H]1CCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2/C=C\C(=O)O1
InChIInChI=1S/C22H40O4Si/c1-17-13-11-9-7-8-10-12-14-19(26-27(5,6)22(2,3)4)21-18(25-21)15-16-20(23)24-17/h15-19,21H,7-14H2,1-6H3/b16-15-/t17-,18+,19+,21-/m1/s1
InChIKeyJGJZASWIPAVXSF-GWENYHFKSA-N
XLogP5.77
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one with MolForge

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Related Compounds

(3E,6S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 134831896
(3S,4S,10R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methyloxecan-2-ol
CID 11384956
(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
CID 162811668
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one
CID 102067217
(3E,14R)-14-methyl-1-oxacyclotetradec-3-en-2-one
CID 11127961
4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 142437250
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
(2R)-2-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]oxolan-2-yl]oxolan-2-yl]-2H-furan-5-one
CID 11799939
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11100395
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886

Frequently Asked Questions

What is the IUPAC name of (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one?
The IUPAC name of (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one (CID 15737219) is (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one.
What is the SMILES notation for (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one?
The canonical SMILES for (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one is C[C@@H]1CCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2/C=C\C(=O)O1.
What is the InChIKey of (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one?
The InChIKey is JGJZASWIPAVXSF-GWENYHFKSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-17-13-11-9-7-8-10-12-14-19(26-27(5,6)22(2,3)4)21-18(25-21)15-16-20(23)24-17/h15-19,21H,7-14H2,1-6H3/b16-15-/t17-,18+,19+,21-/m1/s1.
What are the key properties of (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one?
(1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one has a molecular weight of 396.64 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,6R,15S,16R)-15-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5,17-dioxabicyclo[14.1.0]heptadec-2-en-4-one is sourced from PubChem (CID 15737219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).