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

C20H30O5Si — CID 162415232

IUPACmethyl (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
SMILESCOC(=O)C12C=CC(OC1=O)[C@@H]1[C@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C20H30O5Si/c1-12-10-13(25-26(6,7)19(2,3)4)11-14-16(12)15-8-9-20(14,17(21)23-5)18(22)24-15/h8-9,11-12,14-16H,10H2,1-7H3/t12-,14+,15?,16-,20?/m0/s1
InChIKeyMMSKBYGRFNSSKQ-DNQAWPJGSA-N
MW378.54 g/mol
LogP3.82
Rot. Bonds3

About 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

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 (PubChem CID 162415232) has the molecular formula C20H30O5Si and a molecular weight of 378.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162415232
Molecular FormulaC20H30O5Si
Molecular Weight378.54 g/mol
Exact Mass378.19
IUPAC Namemethyl (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
SMILESCOC(=O)C12C=CC(OC1=O)[C@@H]1[C@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C20H30O5Si/c1-12-10-13(25-26(6,7)19(2,3)4)11-14-16(12)15-8-9-20(14,17(21)23-5)18(22)24-15/h8-9,11-12,14-16H,10H2,1-7H3/t12-,14+,15?,16-,20?/m0/s1
InChIKeyMMSKBYGRFNSSKQ-DNQAWPJGSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.82
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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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 (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
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,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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12C=CC(OC1=O)[C@@H]1[C@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is MMSKBYGRFNSSKQ-DNQAWPJGSA-N. The full InChI is InChI=1S/C20H30O5Si/c1-12-10-13(25-26(6,7)19(2,3)4)11-14-16(12)15-8-9-20(14,17(21)23-5)18(22)24-15/h8-9,11-12,14-16H,10H2,1-7H3/t12-,14+,15?,16-,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 378.54 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162415232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).