trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate

C30H40O4Si — CID 10973043

IUPACtrans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate
SMILESC=C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC(=O)[C@]1(C)C(=O)OCC
InChIInChI=1S/C30H40O4Si/c1-7-33-28(32)30(6)26(20-21-27(30)31)23(2)15-14-22-34-35(29(3,4)5,24-16-10-8-11-17-24)25-18-12-9-13-19-25/h8-13,16-19,26H,2,7,14-15,20-22H2,1,3-6H3/t26-,30+/m0/s1
InChIKeyYKRYXDQYEZWIDM-FREGXXQWSA-N
MW492.73 g/mol
LogP5.45
Rot. Bonds10

About trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate

trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate (PubChem CID 10973043) has the molecular formula C30H40O4Si and a molecular weight of 492.73 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate
PubChem CID10973043
Molecular FormulaC30H40O4Si
Molecular Weight492.73 g/mol
Exact Mass492.27
IUPAC Nametrans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate
SMILESC=C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC(=O)[C@]1(C)C(=O)OCC
InChIInChI=1S/C30H40O4Si/c1-7-33-28(32)30(6)26(20-21-27(30)31)23(2)15-14-22-34-35(29(3,4)5,24-16-10-8-11-17-24)25-18-12-9-13-19-25/h8-13,16-19,26H,2,7,14-15,20-22H2,1,3-6H3/t26-,30+/m0/s1
InChIKeyYKRYXDQYEZWIDM-FREGXXQWSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1S,2R)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 11123461
5-[tert-butyl(diphenyl)silyl]oxy-2-methylidenepentanal
CID 10665724
ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate
CID 10722436
tert-butyl-diphenyl-(4-phenylpent-4-enoxy)silane
CID 71605136
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 101336180
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorocyclopropane-1-carboxylate
CID 174055534
ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
CID 169097971
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 102120982
2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethylcarbamic acid
CID 174053128

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate (CID 10973043) is trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate is C=C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC(=O)[C@]1(C)C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is YKRYXDQYEZWIDM-FREGXXQWSA-N. The full InChI is InChI=1S/C30H40O4Si/c1-7-33-28(32)30(6)26(20-21-27(30)31)23(2)15-14-22-34-35(29(3,4)5,24-16-10-8-11-17-24)25-18-12-9-13-19-25/h8-13,16-19,26H,2,7,14-15,20-22H2,1,3-6H3/t26-,30+/m0/s1.
What are the key properties of trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate?
trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 492.73 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10973043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).