(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-diene-4,11-dione

C29H33NO4Si — CID 101488798

IUPAC(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-diene-4,11-dione
SMILESCC(C)(C)[Si](OC[C@H]1C=CC2=CC(=O)O[C@@H]2[C@H]2CCCC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO4Si/c1-29(2,3)35(23-11-6-4-7-12-23,24-13-8-5-9-14-24)33-20-22-18-17-21-19-27(32)34-28(21)25-15-10-16-26(31)30(22)25/h4-9,11-14,17-19,22,25,28H,10,15-16,20H2,1-3H3/t22-,25-,28+/m1/s1
InChIKeyHKWCPDKHGNDBKR-OKEQGEBHSA-N
MW487.67 g/mol
LogP3.73
Rot. Bonds5

About (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-diene-4,11-dione

(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-diene-4,11-dione (PubChem CID 101488798) has the molecular formula C29H33NO4Si and a molecular weight of 487.67 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-diene-4,11-dione.

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-diene-4,11-dione
PubChem CID101488798
Molecular FormulaC29H33NO4Si
Molecular Weight487.67 g/mol
Exact Mass487.22
IUPAC Name(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-diene-4,11-dione
SMILESCC(C)(C)[Si](OC[C@H]1C=CC2=CC(=O)O[C@@H]2[C@H]2CCCC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO4Si/c1-29(2,3)35(23-11-6-4-7-12-23,24-13-8-5-9-14-24)33-20-22-18-17-21-19-27(32)34-28(21)25-15-10-16-26(31)30(22)25/h4-9,11-14,17-19,22,25,28H,10,15-16,20H2,1-3H3/t22-,25-,28+/m1/s1
InChIKeyHKWCPDKHGNDBKR-OKEQGEBHSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.73
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-diene-4,11-dione with MolForge

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Related Compounds

(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
ethyl (5R,6S)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650097
ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 90743273
ethyl (5S,6S)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 146032263
ethyl (1S,5R,6S)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 24889144
(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
(1R,2R,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-diene-4,11-dione
CID 44238637
(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
(6S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-6-[(2S)-3-ethenyl-5-oxo-2H-furan-2-yl]piperidin-2-one
CID 44239182
(1S,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-diene-4,11-dione
CID 44239183

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-diene-4,11-dione?
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-diene-4,11-dione (CID 101488798) is (1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-diene-4,11-dione.
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-diene-4,11-dione?
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-diene-4,11-dione is CC(C)(C)[Si](OC[C@H]1C=CC2=CC(=O)O[C@@H]2[C@H]2CCCC(=O)N12)(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-diene-4,11-dione?
The InChIKey is HKWCPDKHGNDBKR-OKEQGEBHSA-N. The full InChI is InChI=1S/C29H33NO4Si/c1-29(2,3)35(23-11-6-4-7-12-23,24-13-8-5-9-14-24)33-20-22-18-17-21-19-27(32)34-28(21)25-15-10-16-26(31)30(22)25/h4-9,11-14,17-19,22,25,28H,10,15-16,20H2,1-3H3/t22-,25-,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-diene-4,11-dione?
(1R,2S,9R)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-diene-4,11-dione has a molecular weight of 487.67 g/mol, XLogP of 3.73, 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-diene-4,11-dione is sourced from PubChem (CID 101488798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).