ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate

C28H50O3Si — CID 10874244

IUPACethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate
SMILESC=C(C)[C@@H]1CC[C@](C)(C/C=C(\C)C(=O)OCC)[C@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O3Si/c1-12-30-26(29)23(5)15-18-28(9)19-16-24(21(2)3)25(28)14-13-22(4)17-20-31-32(10,11)27(6,7)8/h15,17,24-25H,2,12-14,16,18-20H2,1,3-11H3/b22-17+,23-15+/t24-,25-,28-/m0/s1
InChIKeyJMXWZXNNZKDDEO-PNYFFCIASA-N
MW462.79 g/mol
LogP8.24
Rot. Bonds11

About ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate

ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate (PubChem CID 10874244) has the molecular formula C28H50O3Si and a molecular weight of 462.79 g/mol. Its IUPAC name is ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate
PubChem CID10874244
Molecular FormulaC28H50O3Si
Molecular Weight462.79 g/mol
Exact Mass462.35
IUPAC Nameethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate
SMILESC=C(C)[C@@H]1CC[C@](C)(C/C=C(\C)C(=O)OCC)[C@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O3Si/c1-12-30-26(29)23(5)15-18-28(9)19-16-24(21(2)3)25(28)14-13-22(4)17-20-31-32(10,11)27(6,7)8/h15,17,24-25H,2,12-14,16,18-20H2,1,3-11H3/b22-17+,23-15+/t24-,25-,28-/m0/s1
InChIKeyJMXWZXNNZKDDEO-PNYFFCIASA-N
XLogP8.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2,6-dimethylocta-2,6-dienoate
CID 11111423
ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate
CID 11259743
ethyl (2E,6Z,10E,14E,18E)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,10,15,19,23-pentamethyltetracosa-2,6,10,14,18,22-hexaenoate
CID 15895664
ethyl (E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methylhept-2-enoate
CID 11580515
[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]methanol
CID 15835239
(E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-4-en-3-one
CID 135080098
ethyl (E)-3-[(1S,2R)-2-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]-1-methylcyclopropyl]-2-methylprop-2-enoate
CID 10991794
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylprop-2-enoate
CID 54522680
ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate
CID 51039490
tert-butyl-dimethyl-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)silane
CID 85403077
ethyl (3E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylaminooxy)-2,6-dimethylocta-3,6-dienoate
CID 11132814
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
CID 157320752

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate (CID 10874244) is ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate is C=C(C)[C@@H]1CC[C@](C)(C/C=C(\C)C(=O)OCC)[C@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate?
The InChIKey is JMXWZXNNZKDDEO-PNYFFCIASA-N. The full InChI is InChI=1S/C28H50O3Si/c1-12-30-26(29)23(5)15-18-28(9)19-16-24(21(2)3)25(28)14-13-22(4)17-20-31-32(10,11)27(6,7)8/h15,17,24-25H,2,12-14,16,18-20H2,1,3-11H3/b22-17+,23-15+/t24-,25-,28-/m0/s1.
What are the key properties of ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate?
ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate has a molecular weight of 462.79 g/mol, XLogP of 8.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate is sourced from PubChem (CID 10874244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).