ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate

C21H38O4Si — CID 101263141

IUPACethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1CCC[C@@H]1C=O
InChIInChI=1S/C21H38O4Si/c1-8-24-21(23)13-12-20(19-11-9-10-18(19)14-22)25-26(15(2)3,16(4)5)17(6)7/h12-20H,8-11H2,1-7H3/b13-12+/t18-,19+,20+/m1/s1
InChIKeyXTLMGSDPCJFUNR-WKBWJSORSA-N
MW382.62 g/mol
LogP5.28
Rot. Bonds10

About ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate

ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate (PubChem CID 101263141) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
PubChem CID101263141
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Nameethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1CCC[C@@H]1C=O
InChIInChI=1S/C21H38O4Si/c1-8-24-21(23)13-12-20(19-11-9-10-18(19)14-22)25-26(15(2)3,16(4)5)17(6)7/h12-20H,8-11H2,1-7H3/b13-12+/t18-,19+,20+/m1/s1
InChIKeyXTLMGSDPCJFUNR-WKBWJSORSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate (CID 101263141) is ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate is CCOC(=O)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1CCC[C@@H]1C=O.
What is the InChIKey of ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?
The InChIKey is XTLMGSDPCJFUNR-WKBWJSORSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-8-24-21(23)13-12-20(19-11-9-10-18(19)14-22)25-26(15(2)3,16(4)5)17(6)7/h12-20H,8-11H2,1-7H3/b13-12+/t18-,19+,20+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?
ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate has a molecular weight of 382.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate is sourced from PubChem (CID 101263141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).