(1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one

C28H33NO3Si — CID 71546918

IUPAC(1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one
SMILESCC(C)(C)[Si](O[C@H]1C[C@]23OC(=O)C=C2C[C@H]1N1CCC[C@H]13)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3Si/c1-27(2,3)33(21-11-6-4-7-12-21,22-13-8-5-9-14-22)32-24-19-28-20(18-26(30)31-28)17-23(24)29-16-10-15-25(28)29/h4-9,11-14,18,23-25H,10,15-17,19H2,1-3H3/t23-,24+,25+,28+/m1/s1
InChIKeyQSMJVCWSNKLGFJ-RBOWJBJUSA-N
MW459.66 g/mol
LogP3.79
Rot. Bonds4

About (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one

(1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one (PubChem CID 71546918) has the molecular formula C28H33NO3Si and a molecular weight of 459.66 g/mol. Its IUPAC name is (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one.

Molecular Properties

Compound Name(1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one
PubChem CID71546918
Molecular FormulaC28H33NO3Si
Molecular Weight459.66 g/mol
Exact Mass459.22
IUPAC Name(1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one
SMILESCC(C)(C)[Si](O[C@H]1C[C@]23OC(=O)C=C2C[C@H]1N1CCC[C@H]13)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3Si/c1-27(2,3)33(21-11-6-4-7-12-21,22-13-8-5-9-14-22)32-24-19-28-20(18-26(30)31-28)17-23(24)29-16-10-15-25(28)29/h4-9,11-14,18,23-25H,10,15-17,19H2,1-3H3/t23-,24+,25+,28+/m1/s1
InChIKeyQSMJVCWSNKLGFJ-RBOWJBJUSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one with MolForge

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Related Compounds

tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
CID 134848021
tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate
CID 134848155
14-[Tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one
CID 78106944

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one?
The IUPAC name of (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one (CID 71546918) is (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one.
What is the SMILES notation for (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one?
The canonical SMILES for (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one is CC(C)(C)[Si](O[C@H]1C[C@]23OC(=O)C=C2C[C@H]1N1CCC[C@H]13)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one?
The InChIKey is QSMJVCWSNKLGFJ-RBOWJBJUSA-N. The full InChI is InChI=1S/C28H33NO3Si/c1-27(2,3)33(21-11-6-4-7-12-21,22-13-8-5-9-14-22)32-24-19-28-20(18-26(30)31-28)17-23(24)29-16-10-15-25(28)29/h4-9,11-14,18,23-25H,10,15-17,19H2,1-3H3/t23-,24+,25+,28+/m1/s1.
What are the key properties of (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one?
(1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one has a molecular weight of 459.66 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,14S)-14-[tert-butyl(diphenyl)silyl]oxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one is sourced from PubChem (CID 71546918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).