(4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

C17H27NO3Si — CID 11056347

IUPAC(4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1O[Si](C)(C)C(C)(C)C)[C@H]23
InChIInChI=1S/C17H27NO3Si/c1-7-11-12-9-8-10-18-13(12)15(20-16(18)19)14(11)21-22(5,6)17(2,3)4/h7,9,13-15H,8,10H2,1-6H3/b11-7-/t13-,14-,15-/m0/s1
InChIKeyLJQNBNPBNXNYQI-HKWUHSKZSA-N
MW321.49 g/mol
LogP3.86
Rot. Bonds2

About (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

(4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (PubChem CID 11056347) has the molecular formula C17H27NO3Si and a molecular weight of 321.49 g/mol. Its IUPAC name is (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.

Molecular Properties

Compound Name(4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
PubChem CID11056347
Molecular FormulaC17H27NO3Si
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1O[Si](C)(C)C(C)(C)C)[C@H]23
InChIInChI=1S/C17H27NO3Si/c1-7-11-12-9-8-10-18-13(12)15(20-16(18)19)14(11)21-22(5,6)17(2,3)4/h7,9,13-15H,8,10H2,1-6H3/b11-7-/t13-,14-,15-/m0/s1
InChIKeyLJQNBNPBNXNYQI-HKWUHSKZSA-N
XLogP3.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The IUPAC name of (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (CID 11056347) is (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.
What is the SMILES notation for (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The canonical SMILES for (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is C/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1O[Si](C)(C)C(C)(C)C)[C@H]23.
What is the InChIKey of (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The InChIKey is LJQNBNPBNXNYQI-HKWUHSKZSA-N. The full InChI is InChI=1S/C17H27NO3Si/c1-7-11-12-9-8-10-18-13(12)15(20-16(18)19)14(11)21-22(5,6)17(2,3)4/h7,9,13-15H,8,10H2,1-6H3/b11-7-/t13-,14-,15-/m0/s1.
What are the key properties of (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
(4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one has a molecular weight of 321.49 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,11S)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is sourced from PubChem (CID 11056347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).