methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate

C19H28O5Si — CID 162415230

IUPACmethyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
SMILESCOC(=O)C12C=CC(OC1=O)[C@H]1CCC(O[Si](C)(C)C(C)(C)C)=C[C@H]12
InChIInChI=1S/C19H28O5Si/c1-18(2,3)25(5,6)24-12-7-8-13-14(11-12)19(16(20)22-4)10-9-15(13)23-17(19)21/h9-11,13-15H,7-8H2,1-6H3/t13-,14+,15?,19?/m0/s1
InChIKeyCWZRWAJONVMOFQ-ICBLQISZSA-N
MW364.51 g/mol
LogP3.57
Rot. Bonds3

About methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate

methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate (PubChem CID 162415230) has the molecular formula C19H28O5Si and a molecular weight of 364.51 g/mol. Its IUPAC name is methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
PubChem CID162415230
Molecular FormulaC19H28O5Si
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Namemethyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
SMILESCOC(=O)C12C=CC(OC1=O)[C@H]1CCC(O[Si](C)(C)C(C)(C)C)=C[C@H]12
InChIInChI=1S/C19H28O5Si/c1-18(2,3)25(5,6)24-12-7-8-13-14(11-12)19(16(20)22-4)10-9-15(13)23-17(19)21/h9-11,13-15H,7-8H2,1-6H3/t13-,14+,15?,19?/m0/s1
InChIKeyCWZRWAJONVMOFQ-ICBLQISZSA-N
XLogP3.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 85353981
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 134889283
(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 134889300
methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415231
methyl (2S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415232
methyl (2S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415424
methyl (2R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415425
methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415426
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162417843
(1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
CID 10025608
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 10076087

Frequently Asked Questions

What is the IUPAC name of methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The IUPAC name of methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate (CID 162415230) is methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate.
What is the SMILES notation for methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The canonical SMILES for methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate is COC(=O)C12C=CC(OC1=O)[C@H]1CCC(O[Si](C)(C)C(C)(C)C)=C[C@H]12.
What is the InChIKey of methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The InChIKey is CWZRWAJONVMOFQ-ICBLQISZSA-N. The full InChI is InChI=1S/C19H28O5Si/c1-18(2,3)25(5,6)24-12-7-8-13-14(11-12)19(16(20)22-4)10-9-15(13)23-17(19)21/h9-11,13-15H,7-8H2,1-6H3/t13-,14+,15?,19?/m0/s1.
What are the key properties of methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate has a molecular weight of 364.51 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate is sourced from PubChem (CID 162415230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).