ethyl (E)-4-[(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]-2-methylbut-2-enoate

C29H50O5Si — CID 15835240

IUPACethyl (E)-4-[(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]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@]1(C)C=C[C@H](C2(C)OCCO2)[C@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O5Si/c1-11-31-26(30)23(3)14-17-28(7)18-15-25(29(8)32-20-21-33-29)24(28)13-12-22(2)16-19-34-35(9,10)27(4,5)6/h14-16,18,24-25H,11-13,17,19-21H2,1-10H3/b22-16+,23-14+/t24-,25+,28-/m1/s1
InChIKeyBAQWETSALHNCDZ-YGOFPFHGSA-N
MW506.80 g/mol
LogP7.21
Rot. Bonds11

About ethyl (E)-4-[(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]-2-methylbut-2-enoate

ethyl (E)-4-[(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]-2-methylbut-2-enoate (PubChem CID 15835240) has the molecular formula C29H50O5Si and a molecular weight of 506.80 g/mol. Its IUPAC name is ethyl (E)-4-[(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]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(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]-2-methylbut-2-enoate
PubChem CID15835240
Molecular FormulaC29H50O5Si
Molecular Weight506.80 g/mol
Exact Mass506.34
IUPAC Nameethyl (E)-4-[(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]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@]1(C)C=C[C@H](C2(C)OCCO2)[C@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O5Si/c1-11-31-26(30)23(3)14-17-28(7)18-15-25(29(8)32-20-21-33-29)24(28)13-12-22(2)16-19-34-35(9,10)27(4,5)6/h14-16,18,24-25H,11-13,17,19-21H2,1-10H3/b22-16+,23-14+/t24-,25+,28-/m1/s1
InChIKeyBAQWETSALHNCDZ-YGOFPFHGSA-N
XLogP7.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl (E)-4-[(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]-2-methylbut-2-enoate with MolForge

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Related Compounds

methyl 2-[(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]acetate
CID 10874099
ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 11158287
methyl 3'-[tert-butyl(dimethyl)silyl]oxy-3'a-prop-2-enylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indene]-1'-carboxylate
CID 13396913
6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate
CID 25145880
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
tert-butyl-[(E)-5-[(1R,2R,5S)-2-[(E)-2-methoxyethenyl]-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclopent-3-en-1-yl]-3-methylpent-2-enoxy]-dimethylsilane
CID 134872853
ethyl (2E,4R,6S,7S,8Z,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 134982282
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
ethyl (Z)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135024773
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 68709639
(3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 140520607
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 173103631

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(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]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(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]-2-methylbut-2-enoate (CID 15835240) is ethyl (E)-4-[(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]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(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]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(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]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/C[C@]1(C)C=C[C@H](C2(C)OCCO2)[C@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[(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]-2-methylbut-2-enoate?
The InChIKey is BAQWETSALHNCDZ-YGOFPFHGSA-N. The full InChI is InChI=1S/C29H50O5Si/c1-11-31-26(30)23(3)14-17-28(7)18-15-25(29(8)32-20-21-33-29)24(28)13-12-22(2)16-19-34-35(9,10)27(4,5)6/h14-16,18,24-25H,11-13,17,19-21H2,1-10H3/b22-16+,23-14+/t24-,25+,28-/m1/s1.
What are the key properties of ethyl (E)-4-[(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]-2-methylbut-2-enoate?
ethyl (E)-4-[(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]-2-methylbut-2-enoate has a molecular weight of 506.80 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(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]-2-methylbut-2-enoate is sourced from PubChem (CID 15835240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).