ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate

C26H46O4Si — CID 162396992

IUPACethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CC(C)(C)C[C@@H]1[C@@]1(C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C26H46O4Si/c1-11-29-23(27)13-12-20-14-25(8,9)15-21(20)26(10)16-22(24(26)28)30-31(17(2)3,18(4)5)19(6)7/h12-13,17-22H,11,14-16H2,1-10H3/b13-12+/t20-,21+,22+,26-/m1/s1
InChIKeyRZXLDQBKVPYRAM-CUJCCKOJSA-N
MW450.74 g/mol
LogP6.70
Rot. Bonds9

About ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate

ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate (PubChem CID 162396992) has the molecular formula C26H46O4Si and a molecular weight of 450.74 g/mol. Its IUPAC name is ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate
PubChem CID162396992
Molecular FormulaC26H46O4Si
Molecular Weight450.74 g/mol
Exact Mass450.32
IUPAC Nameethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CC(C)(C)C[C@@H]1[C@@]1(C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C26H46O4Si/c1-11-29-23(27)13-12-20-14-25(8,9)15-21(20)26(10)16-22(24(26)28)30-31(17(2)3,18(4)5)19(6)7/h12-13,17-22H,11,14-16H2,1-10H3/b13-12+/t20-,21+,22+,26-/m1/s1
InChIKeyRZXLDQBKVPYRAM-CUJCCKOJSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.74
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E,4R)-4-[(1R,2R)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362987
4-[(1S)-2-[(1R,2R)-1-ethenyl-2-methyl-5-oxocyclopentyl]-1-triethylsilyloxyethyl]-3-methyl-2H-furan-5-one
CID 101909756
ethyl 7-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-trimethylsilyloxypropyl]-5-oxocyclopentyl]hept-2-enoate
CID 70604460
methyl (E)-6-[(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate
CID 11103194
ethyl (E)-9,9-dimethyl-5,10-dioxo-11-tri(propan-2-yl)silyloxyundec-2-enoate
CID 42646671
ethyl (E,4S)-4-[(1S,2S)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 101263141
methyl (E)-6-[(1S,2R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(iodomethyl)-2-methyl-3-oxocyclopentyl]hex-2-enoate
CID 101998263
ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate
CID 177435463

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate (CID 162396992) is ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1CC(C)(C)C[C@@H]1[C@@]1(C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C1=O.
What is the InChIKey of ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate?
The InChIKey is RZXLDQBKVPYRAM-CUJCCKOJSA-N. The full InChI is InChI=1S/C26H46O4Si/c1-11-29-23(27)13-12-20-14-25(8,9)15-21(20)26(10)16-22(24(26)28)30-31(17(2)3,18(4)5)19(6)7/h12-13,17-22H,11,14-16H2,1-10H3/b13-12+/t20-,21+,22+,26-/m1/s1.
What are the key properties of ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate?
ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate has a molecular weight of 450.74 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1S,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentyl]prop-2-enoate is sourced from PubChem (CID 162396992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).