(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one

C29H35NO3Si — CID 101488799

IUPAC(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESCC(C)(C)[Si](OC[C@H]1C=CC2=CC(=O)O[C@@H]2[C@H]2CCCCN12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35NO3Si/c1-29(2,3)34(24-12-6-4-7-13-24,25-14-8-5-9-15-25)32-21-23-18-17-22-20-27(31)33-28(22)26-16-10-11-19-30(23)26/h4-9,12-15,17-18,20,23,26,28H,10-11,16,19,21H2,1-3H3/t23-,26-,28+/m1/s1
InChIKeyIQIMYHFSILXBBV-RJRADHEHSA-N
MW473.69 g/mol
LogP4.21
Rot. Bonds5

About (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one

(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (PubChem CID 101488799) has the molecular formula C29H35NO3Si and a molecular weight of 473.69 g/mol. Its IUPAC name is (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.

Molecular Properties

Compound Name(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
PubChem CID101488799
Molecular FormulaC29H35NO3Si
Molecular Weight473.69 g/mol
Exact Mass473.24
IUPAC Name(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESCC(C)(C)[Si](OC[C@H]1C=CC2=CC(=O)O[C@@H]2[C@H]2CCCCN12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35NO3Si/c1-29(2,3)34(24-12-6-4-7-13-24,25-14-8-5-9-15-25)32-21-23-18-17-22-20-27(31)33-28(22)26-16-10-11-19-30(23)26/h4-9,12-15,17-18,20,23,26,28H,10-11,16,19,21H2,1-3H3/t23-,26-,28+/m1/s1
InChIKeyIQIMYHFSILXBBV-RJRADHEHSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.69
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one with MolForge

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Related Compounds

(1R)-8-(4-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209223
(9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209234
(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one
CID 11496292
Ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209220
(9S)-9-methyl-7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209226
Ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209230
(9S)-9-methyl-7-(4-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209233
(9S)-9-methyl-7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209235
(9S)-9-methyl-8-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209239
(9S)-9-methyl-8-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209244
(9S)-9-methyl-8-(4-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 145209246
(6R)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-6-[(2R)-3-ethenyl-5-oxo-2H-furan-2-yl]piperidin-2-one
CID 44238493

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The IUPAC name of (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (CID 101488799) is (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.
What is the SMILES notation for (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The canonical SMILES for (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is CC(C)(C)[Si](OC[C@H]1C=CC2=CC(=O)O[C@@H]2[C@H]2CCCCN12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The InChIKey is IQIMYHFSILXBBV-RJRADHEHSA-N. The full InChI is InChI=1S/C29H35NO3Si/c1-29(2,3)34(24-12-6-4-7-13-24,25-14-8-5-9-15-25)32-21-23-18-17-22-20-27(31)33-28(22)26-16-10-11-19-30(23)26/h4-9,12-15,17-18,20,23,26,28H,10-11,16,19,21H2,1-3H3/t23-,26-,28+/m1/s1.
What are the key properties of (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one has a molecular weight of 473.69 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is sourced from PubChem (CID 101488799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).