ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate

C29H38O5Si — CID 135069456

IUPACethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]1C(C)(C)OC2=O
InChIInChI=1S/C29H38O5Si/c1-7-32-25(30)29-19-21(18-24(29)28(5,6)34-26(29)31)20-33-35(27(2,3)4,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24H,7,18-20H2,1-6H3/t21-,24-,29-/m0/s1
InChIKeyVPCYDFMIQKDOLL-OYYXRSNLSA-N
MW494.70 g/mol
LogP4.47
Rot. Bonds7

About ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate

ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate (PubChem CID 135069456) has the molecular formula C29H38O5Si and a molecular weight of 494.70 g/mol. Its IUPAC name is ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
PubChem CID135069456
Molecular FormulaC29H38O5Si
Molecular Weight494.70 g/mol
Exact Mass494.25
IUPAC Nameethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]1C(C)(C)OC2=O
InChIInChI=1S/C29H38O5Si/c1-7-32-25(30)29-19-21(18-24(29)28(5,6)34-26(29)31)20-33-35(27(2,3)4,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24H,7,18-20H2,1-6H3/t21-,24-,29-/m0/s1
InChIKeyVPCYDFMIQKDOLL-OYYXRSNLSA-N
XLogP4.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 54.47
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'}

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Related Compounds

(3aR,4S,5S,6aS)-4-((tert-butyldiphenylsilyloxy)methyl)-5-fluorohexahydro-2H-cyclopenta[b]furan-2-one
CID 12073620
4-[[Tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18769182
(3aR,4R,5S,6aS)-4-[(t-Butyldiphenylsiloxy)methyl]-5-fluorohexahydro-2H-cyclopenta[b]furan-2-one
CID 22951117
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
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12114444
(3aR,4S,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12114445
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
2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate
CID 56641441
dimethyl (3S,3aR,6R)-7-methyl-3,6-diphenyl-4-tri(propan-2-yl)silyloxy-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101513186
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
The IUPAC name of 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) is ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate.
What is the SMILES notation for ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
The canonical SMILES for ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate is CCOC(=O)[C@]12C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]1C(C)(C)OC2=O.
What is the InChIKey of ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
The InChIKey is VPCYDFMIQKDOLL-OYYXRSNLSA-N. The full InChI is InChI=1S/C29H38O5Si/c1-7-32-25(30)29-19-21(18-24(29)28(5,6)34-26(29)31)20-33-35(27(2,3)4,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24H,7,18-20H2,1-6H3/t21-,24-,29-/m0/s1.
What are the key properties of ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate?
ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate has a molecular weight of 494.70 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate is sourced from PubChem (CID 135069456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).