methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C26H32O5Si — CID 135066596

IUPACmethyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12C(=O)OC[C@H]1CC[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H32O5Si/c1-25(2,3)32(21-11-7-5-8-12-21,22-13-9-6-10-14-22)31-18-20-16-15-19-17-30-24(28)26(19,20)23(27)29-4/h5-14,19-20H,15-18H2,1-4H3/t19-,20-,26+/m1/s1
InChIKeyWELRMWAXDHIQCF-KYTVRQNUSA-N
MW452.62 g/mol
LogP3.31
Rot. Bonds6

About methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 135066596) has the molecular formula C26H32O5Si and a molecular weight of 452.62 g/mol. Its IUPAC name is methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID135066596
Molecular FormulaC26H32O5Si
Molecular Weight452.62 g/mol
Exact Mass452.20
IUPAC Namemethyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12C(=O)OC[C@H]1CC[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H32O5Si/c1-25(2,3)32(21-11-7-5-8-12-21,22-13-9-6-10-14-22)31-18-20-16-15-19-17-30-24(28)26(19,20)23(27)29-4/h5-14,19-20H,15-18H2,1-4H3/t19-,20-,26+/m1/s1
InChIKeyWELRMWAXDHIQCF-KYTVRQNUSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.31
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 (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate with MolForge

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Related Compounds

dimethyl 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 49831475
trans-diethyl (3S,4R)-3-[[dimethyl(phenyl)silyl]methyl]-4-methylcyclopentane-1,1-dicarboxylate
CID 10738321
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
cis-dimethyl (3S,4S)-3-[[[tert-butyl(diphenyl)silyl]oxy-dimethylsilyl]methyl]-4-methylcyclopentane-1,1-dicarboxylate
CID 15473513
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
dimethyl (3S,3aR,6R,6aS)-6a-ethenyl-3,6-diphenyl-4-tri(propan-2-yl)silyloxy-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 101513192
propan-2-yl 3-oxo-5-phenyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 101524358
ethyl (1S,2S,6S,9R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-oxotricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
CID 101896965
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 (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
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

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of 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) is methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is COC(=O)[C@]12C(=O)OC[C@H]1CC[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is WELRMWAXDHIQCF-KYTVRQNUSA-N. The full InChI is InChI=1S/C26H32O5Si/c1-25(2,3)32(21-11-7-5-8-12-21,22-13-9-6-10-14-22)31-18-20-16-15-19-17-30-24(28)26(19,20)23(27)29-4/h5-14,19-20H,15-18H2,1-4H3/t19-,20-,26+/m1/s1.
What are the key properties of methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 452.62 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 135066596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).