(1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

C24H46O4Si2 — CID 10884935

IUPAC(1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C[C@]12OC(=O)[C@H]([C@@H](CO[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C
InChIInChI=1S/C24H46O4Si2/c1-12-24-18(16-23(24,8)9)20(21(25)27-24)19(28-29(10,11)22(5,6)7)17-26-30(13-2,14-3)15-4/h12,18-20H,1,13-17H2,2-11H3/t18-,19-,20+,24+/m1/s1
InChIKeyBJPRWMISIKIYBZ-FDGPYGQJSA-N
MW454.80 g/mol
LogP6.54
Rot. Bonds10

About (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

(1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 10884935) has the molecular formula C24H46O4Si2 and a molecular weight of 454.80 g/mol. Its IUPAC name is (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name(1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID10884935
Molecular FormulaC24H46O4Si2
Molecular Weight454.80 g/mol
Exact Mass454.29
IUPAC Name(1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C[C@]12OC(=O)[C@H]([C@@H](CO[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C
InChIInChI=1S/C24H46O4Si2/c1-12-24-18(16-23(24,8)9)20(21(25)27-24)19(28-29(10,11)22(5,6)7)17-26-30(13-2,14-3)15-4/h12,18-20H,1,13-17H2,2-11H3/t18-,19-,20+,24+/m1/s1
InChIKeyBJPRWMISIKIYBZ-FDGPYGQJSA-N
XLogP6.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The IUPAC name of (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 10884935) is (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The canonical SMILES for (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is C=C[C@]12OC(=O)[C@H]([C@@H](CO[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C.
What is the InChIKey of (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is BJPRWMISIKIYBZ-FDGPYGQJSA-N. The full InChI is InChI=1S/C24H46O4Si2/c1-12-24-18(16-23(24,8)9)20(21(25)27-24)19(28-29(10,11)22(5,6)7)17-26-30(13-2,14-3)15-4/h12,18-20H,1,13-17H2,2-11H3/t18-,19-,20+,24+/m1/s1.
What are the key properties of (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
(1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 454.80 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 10884935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).