methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate

C29H36O5Si — CID 135068538

IUPACmethyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3C[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](OC1=O)[C@H]32
InChIInChI=1S/C29H36O5Si/c1-28(2,3)35(22-11-7-5-8-12-22,23-13-9-6-10-14-23)33-18-16-21-19-20-15-17-29(26(30)32-4)24(20)25(21)34-27(29)31/h5-14,20-21,24-25H,15-19H2,1-4H3/t20-,21+,24-,25+,29-/m0/s1
InChIKeyUGRJDIHOZRFLAC-IHHMQXQNSA-N
MW492.69 g/mol
LogP4.08
Rot. Bonds7

About methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate

methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate (PubChem CID 135068538) has the molecular formula C29H36O5Si and a molecular weight of 492.69 g/mol. Its IUPAC name is methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate
PubChem CID135068538
Molecular FormulaC29H36O5Si
Molecular Weight492.69 g/mol
Exact Mass492.23
IUPAC Namemethyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3C[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](OC1=O)[C@H]32
InChIInChI=1S/C29H36O5Si/c1-28(2,3)35(22-11-7-5-8-12-22,23-13-9-6-10-14-23)33-18-16-21-19-20-15-17-29(26(30)32-4)24(20)25(21)34-27(29)31/h5-14,20-21,24-25H,15-19H2,1-4H3/t20-,21+,24-,25+,29-/m0/s1
InChIKeyUGRJDIHOZRFLAC-IHHMQXQNSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.08
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'}

Analyze methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate with MolForge

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Related Compounds

diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate
CID 10984700
methyl (3aR,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 24894963
methyl (3aR,5R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102409804
methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102409805
methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135066596
ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
CID 135069456
(1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione
CID 135069458
methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate
CID 102002828
(1S,2R,5S,6R,7R,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-5-phenylselanyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 57700968
methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate
CID 68628535
(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 158105162
(3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 161470606

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate?
The IUPAC name of methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate (CID 135068538) is methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate.
What is the SMILES notation for methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate?
The canonical SMILES for methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate is COC(=O)[C@@]12CC[C@H]3C[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](OC1=O)[C@H]32.
What is the InChIKey of methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate?
The InChIKey is UGRJDIHOZRFLAC-IHHMQXQNSA-N. The full InChI is InChI=1S/C29H36O5Si/c1-28(2,3)35(22-11-7-5-8-12-22,23-13-9-6-10-14-23)33-18-16-21-19-20-15-17-29(26(30)32-4)24(20)25(21)34-27(29)31/h5-14,20-21,24-25H,15-19H2,1-4H3/t20-,21+,24-,25+,29-/m0/s1.
What are the key properties of methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate?
methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate has a molecular weight of 492.69 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate is sourced from PubChem (CID 135068538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).