(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one

C23H45NO4Si2 — CID 139265820

IUPAC(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)NC1C1CCCC(O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C23H45NO4Si2/c1-15(27-29(8,9)22(2,3)4)18-19(24-21(18)26)16-13-12-14-17(20(16)25)28-30(10,11)23(5,6)7/h15-19H,12-14H2,1-11H3,(H,24,26)/t15-,16?,17?,18-,19?/m1/s1
InChIKeyZBPNIUAAROFTJJ-AKADRZLZSA-N
MW455.79 g/mol
LogP5.27
Rot. Bonds6

About (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one

(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one (PubChem CID 139265820) has the molecular formula C23H45NO4Si2 and a molecular weight of 455.79 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one
PubChem CID139265820
Molecular FormulaC23H45NO4Si2
Molecular Weight455.79 g/mol
Exact Mass455.29
IUPAC Name(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)NC1C1CCCC(O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C23H45NO4Si2/c1-15(27-29(8,9)22(2,3)4)18-19(24-21(18)26)16-13-12-14-17(20(16)25)28-30(10,11)23(5,6)7/h15-19H,12-14H2,1-11H3,(H,24,26)/t15-,16?,17?,18-,19?/m1/s1
InChIKeyZBPNIUAAROFTJJ-AKADRZLZSA-N
XLogP5.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.79
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one?
The IUPAC name of (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one (CID 139265820) is (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one?
The canonical SMILES for (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)NC1C1CCCC(O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one?
The InChIKey is ZBPNIUAAROFTJJ-AKADRZLZSA-N. The full InChI is InChI=1S/C23H45NO4Si2/c1-15(27-29(8,9)22(2,3)4)18-19(24-21(18)26)16-13-12-14-17(20(16)25)28-30(10,11)23(5,6)7/h15-19H,12-14H2,1-11H3,(H,24,26)/t15-,16?,17?,18-,19?/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one?
(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one has a molecular weight of 455.79 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl]azetidin-2-one is sourced from PubChem (CID 139265820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).