(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one

C28H33NO3Si — CID 11496292

IUPAC(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one
SMILESCC(C)(C)[Si](OC[C@H]1C=CC2=CC(=O)O[C@H]2[C@H]2CCCN12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3Si/c1-28(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)31-20-22-17-16-21-19-26(30)32-27(21)25-15-10-18-29(22)25/h4-9,11-14,16-17,19,22,25,27H,10,15,18,20H2,1-3H3/t22-,25-,27-/m1/s1
InChIKeyMLOYAGQFVHBPOA-AVPJRLCVSA-N
MW459.66 g/mol
LogP3.82
Rot. Bonds5

About (1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one

(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one (PubChem CID 11496292) has the molecular formula C28H33NO3Si and a molecular weight of 459.66 g/mol. Its IUPAC name is (1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one.

Molecular Properties

Compound Name(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one
PubChem CID11496292
Molecular FormulaC28H33NO3Si
Molecular Weight459.66 g/mol
Exact Mass459.22
IUPAC Name(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one
SMILESCC(C)(C)[Si](OC[C@H]1C=CC2=CC(=O)O[C@H]2[C@H]2CCCN12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3Si/c1-28(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)31-20-22-17-16-21-19-26(30)32-27(21)25-15-10-18-29(22)25/h4-9,11-14,16-17,19,22,25,27H,10,15,18,20H2,1-3H3/t22-,25-,27-/m1/s1
InChIKeyMLOYAGQFVHBPOA-AVPJRLCVSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enyl]-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2H-furan-5-one
CID 44138458
(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-diene-4,11-dione
CID 11540114
(5R)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-5-[(2R)-3-ethenyl-5-oxo-2H-furan-2-yl]pyrrolidin-2-one
CID 11713074
(5R)-1-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-5-[(2R)-3-ethenyl-5-oxo-2H-furan-2-yl]pyrrolidin-2-one
CID 134848013
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S)-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 10554013
tert-butyl (2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 10918381
methyl (2R,5S)-2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-5-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 11827746
(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 44239032
(1S,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
CID 44239184
(5R)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-5-[(2R)-5-oxo-2H-furan-2-yl]pyrrolidin-2-one
CID 101488792
(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
tert-butyl-[(Z,2R)-5-methoxy-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pent-3-enoxy]-diphenylsilane
CID 101738571

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one?
The IUPAC name of (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) is (1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one.
What is the SMILES notation for (1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one?
The canonical SMILES for (1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one is CC(C)(C)[Si](OC[C@H]1C=CC2=CC(=O)O[C@H]2[C@H]2CCCN12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one?
The InChIKey is MLOYAGQFVHBPOA-AVPJRLCVSA-N. The full InChI is InChI=1S/C28H33NO3Si/c1-28(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)31-20-22-17-16-21-19-26(30)32-27(21)25-15-10-18-29(22)25/h4-9,11-14,16-17,19,22,25,27H,10,15,18,20H2,1-3H3/t22-,25-,27-/m1/s1.
What are the key properties of (1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one?
(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one has a molecular weight of 459.66 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.3.0.02,6]trideca-5,7-dien-4-one is sourced from PubChem (CID 11496292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).