methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate

C31H38O5Si — CID 101041354

IUPACmethyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate
SMILESCOC(=O)[C@@]12[C@H]3CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H]1CC=C(C)[C@@H]2CC(=O)O3
InChIInChI=1S/C31H38O5Si/c1-21-16-17-24-26(18-19-27-31(24,29(33)34-5)25(21)20-28(32)35-27)36-37(30(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-16,24-27H,17-20H2,1-5H3/t24-,25-,26-,27+,31-/m0/s1
InChIKeyLRLGWXLDZATFQX-LUOFYKQISA-N
MW518.73 g/mol
LogP4.78
Rot. Bonds5

About methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate

methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate (PubChem CID 101041354) has the molecular formula C31H38O5Si and a molecular weight of 518.73 g/mol. Its IUPAC name is methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate
PubChem CID101041354
Molecular FormulaC31H38O5Si
Molecular Weight518.73 g/mol
Exact Mass518.25
IUPAC Namemethyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate
SMILESCOC(=O)[C@@]12[C@H]3CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H]1CC=C(C)[C@@H]2CC(=O)O3
InChIInChI=1S/C31H38O5Si/c1-21-16-17-24-26(18-19-27-31(24,29(33)34-5)25(21)20-28(32)35-27)36-37(30(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-16,24-27H,17-20H2,1-5H3/t24-,25-,26-,27+,31-/m0/s1
InChIKeyLRLGWXLDZATFQX-LUOFYKQISA-N
XLogP4.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
(3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one
CID 11568257
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate
CID 23625577
methyl (4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(dimethylamino)cyclopentene-1-carboxylate
CID 23256423
[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methoxycarbonylcyclopent-2-en-1-yl]-dimethylsulfanium
CID 23256427
(4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2S)-4-(3,3-dimethyloxiran-2-yl)-2-hydroxybutan-2-yl]oxolan-2-one
CID 100945934
2-[4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-2-oxoacetaldehyde
CID 171085563
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11373147
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate?
The IUPAC name of methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate (CID 101041354) is methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate.
What is the SMILES notation for methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate?
The canonical SMILES for methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate is COC(=O)[C@@]12[C@H]3CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H]1CC=C(C)[C@@H]2CC(=O)O3.
What is the InChIKey of methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate?
The InChIKey is LRLGWXLDZATFQX-LUOFYKQISA-N. The full InChI is InChI=1S/C31H38O5Si/c1-21-16-17-24-26(18-19-27-31(24,29(33)34-5)25(21)20-28(32)35-27)36-37(30(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-16,24-27H,17-20H2,1-5H3/t24-,25-,26-,27+,31-/m0/s1.
What are the key properties of methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate?
methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate has a molecular weight of 518.73 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate is sourced from PubChem (CID 101041354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).