dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate

C26H32O6Si — CID 138973205

IUPACdimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@]2(c3ccccc3)O[C@]1(O[Si](C)(C)C(C)(C)C)c1ccccc12
InChIInChI=1S/C26H32O6Si/c1-24(2,3)33(6,7)32-26-19-16-12-11-15-18(19)25(31-26,17-13-9-8-10-14-17)20(22(27)29-4)21(26)23(28)30-5/h8-16,20-21H,1-7H3/t20-,21-,25+,26+/m1/s1
InChIKeyOBVMXJQBZFCFAC-VCPRHENPSA-N
MW468.62 g/mol
LogP4.73
Rot. Bonds5

About dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate

dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate (PubChem CID 138973205) has the molecular formula C26H32O6Si and a molecular weight of 468.62 g/mol. Its IUPAC name is dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
PubChem CID138973205
Molecular FormulaC26H32O6Si
Molecular Weight468.62 g/mol
Exact Mass468.20
IUPAC Namedimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@]2(c3ccccc3)O[C@]1(O[Si](C)(C)C(C)(C)C)c1ccccc12
InChIInChI=1S/C26H32O6Si/c1-24(2,3)33(6,7)32-26-19-16-12-11-15-18(19)25(31-26,17-13-9-8-10-14-17)20(22(27)29-4)21(26)23(28)30-5/h8-16,20-21H,1-7H3/t20-,21-,25+,26+/m1/s1
InChIKeyOBVMXJQBZFCFAC-VCPRHENPSA-N
XLogP4.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate with MolForge

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Related Compounds

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CID 882276
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CID 98238392
dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 134868959
methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 15339366
dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 10403855
tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane
CID 132937477
tert-butyl-(2,2-difluoro-3-methyl-1-phenylcyclopropyl)oxy-dimethylsilane
CID 162540016
tert-butyl-dimethyl-[[(1R,8R)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methoxy]silane
CID 71551467
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate
CID 100988121
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
tert-butyl-dimethyl-[[(1S,5S)-5-methyl-6,6-diphenyl-2,7-dioxabicyclo[3.2.0]hept-3-en-1-yl]oxy]silane
CID 10739426

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate (CID 138973205) is dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@@]2(c3ccccc3)O[C@]1(O[Si](C)(C)C(C)(C)C)c1ccccc12.
What is the InChIKey of dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The InChIKey is OBVMXJQBZFCFAC-VCPRHENPSA-N. The full InChI is InChI=1S/C26H32O6Si/c1-24(2,3)33(6,7)32-26-19-16-12-11-15-18(19)25(31-26,17-13-9-8-10-14-17)20(22(27)29-4)21(26)23(28)30-5/h8-16,20-21H,1-7H3/t20-,21-,25+,26+/m1/s1.
What are the key properties of dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate has a molecular weight of 468.62 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is sourced from PubChem (CID 138973205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).