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

C24H48O4Si2 — CID 12041949

IUPAC(1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol
SMILESC=C[C@]12O[C@H](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/C24H48O4Si2/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/h12,18-21,25H,1,13-17H2,2-11H3/t18-,19-,20+,21+,24+/m1/s1
InChIKeyRUDVRYGWQBTASX-RUFWAXPRSA-N
MW456.82 g/mol
LogP6.33
Rot. Bonds10

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

(1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol (PubChem CID 12041949) has the molecular formula C24H48O4Si2 and a molecular weight of 456.82 g/mol. Its IUPAC name is (1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol.

Molecular Properties

Compound Name(1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol
PubChem CID12041949
Molecular FormulaC24H48O4Si2
Molecular Weight456.82 g/mol
Exact Mass456.31
IUPAC Name(1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol
SMILESC=C[C@]12O[C@H](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/C24H48O4Si2/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/h12,18-21,25H,1,13-17H2,2-11H3/t18-,19-,20+,21+,24+/m1/s1
InChIKeyRUDVRYGWQBTASX-RUFWAXPRSA-N
XLogP6.33
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.82
LogP ≤ 56.33
H-Bond Donors ≤ 51
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,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol?
The IUPAC name of (1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol (CID 12041949) is (1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol.
What is the SMILES notation for (1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol?
The canonical SMILES for (1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol is C=C[C@]12O[C@H](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,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol?
The InChIKey is RUDVRYGWQBTASX-RUFWAXPRSA-N. The full InChI is InChI=1S/C24H48O4Si2/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/h12,18-21,25H,1,13-17H2,2-11H3/t18-,19-,20+,21+,24+/m1/s1.
What are the key properties of (1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol?
(1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol has a molecular weight of 456.82 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-ol is sourced from PubChem (CID 12041949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).