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

C18H32O4Si — CID 11142381

IUPAC(1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C[C@]12OC(=O)[C@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C
InChIInChI=1S/C18H32O4Si/c1-9-18-12(10-17(18,5)6)14(15(20)21-18)13(11-19)22-23(7,8)16(2,3)4/h9,12-14,19H,1,10-11H2,2-8H3/t12-,13-,14+,18+/m1/s1
InChIKeyILAPHFJIKOOOFP-ZXTQRBJTSA-N
MW340.54 g/mol
LogP3.51
Rot. Bonds5

About (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-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-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 11142381) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-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-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID11142381
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name(1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C[C@]12OC(=O)[C@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C
InChIInChI=1S/C18H32O4Si/c1-9-18-12(10-17(18,5)6)14(15(20)21-18)13(11-19)22-23(7,8)16(2,3)4/h9,12-14,19H,1,10-11H2,2-8H3/t12-,13-,14+,18+/m1/s1
InChIKeyILAPHFJIKOOOFP-ZXTQRBJTSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.51
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,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-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-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 11142381) is (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-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-hydroxyethyl]-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-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is C=C[C@]12OC(=O)[C@H]([C@@H](CO)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-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is ILAPHFJIKOOOFP-ZXTQRBJTSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-9-18-12(10-17(18,5)6)14(15(20)21-18)13(11-19)22-23(7,8)16(2,3)4/h9,12-14,19H,1,10-11H2,2-8H3/t12-,13-,14+,18+/m1/s1.
What are the key properties of (1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-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-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 340.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 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-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 11142381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).