(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one

C26H41NO5Si — CID 67691560

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@H]1CCC[C@@H](OCCOCc2ccccc2)C1=O
InChIInChI=1S/C26H41NO5Si/c1-18(32-33(5,6)26(2,3)4)22-23(27-25(22)29)20-13-10-14-21(24(20)28)31-16-15-30-17-19-11-8-7-9-12-19/h7-9,11-12,18,20-23H,10,13-17H2,1-6H3,(H,27,29)/t18-,20-,21-,22-,23-/m1/s1
InChIKeyLLCRTSAVWJDEPG-OKKOYFSCSA-N
MW475.70 g/mol
LogP4.48
Rot. Bonds10

About (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one (PubChem CID 67691560) has the molecular formula C26H41NO5Si and a molecular weight of 475.70 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one
PubChem CID67691560
Molecular FormulaC26H41NO5Si
Molecular Weight475.70 g/mol
Exact Mass475.28
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@H]1CCC[C@@H](OCCOCc2ccccc2)C1=O
InChIInChI=1S/C26H41NO5Si/c1-18(32-33(5,6)26(2,3)4)22-23(27-25(22)29)20-13-10-14-21(24(20)28)31-16-15-30-17-19-11-8-7-9-12-19/h7-9,11-12,18,20-23H,10,13-17H2,1-6H3,(H,27,29)/t18-,20-,21-,22-,23-/m1/s1
InChIKeyLLCRTSAVWJDEPG-OKKOYFSCSA-N
XLogP4.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.70
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one (CID 67691560) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@H]1CCC[C@@H](OCCOCc2ccccc2)C1=O.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one?
The InChIKey is LLCRTSAVWJDEPG-OKKOYFSCSA-N. The full InChI is InChI=1S/C26H41NO5Si/c1-18(32-33(5,6)26(2,3)4)22-23(27-25(22)29)20-13-10-14-21(24(20)28)31-16-15-30-17-19-11-8-7-9-12-19/h7-9,11-12,18,20-23H,10,13-17H2,1-6H3,(H,27,29)/t18-,20-,21-,22-,23-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one has a molecular weight of 475.70 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-2-oxo-3-(2-phenylmethoxyethoxy)cyclohexyl]azetidin-2-one is sourced from PubChem (CID 67691560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).