[(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate

C30H48O4Si — CID 11375486

IUPAC[(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate
SMILESCC#CCCCC(=O)O[C@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC#CC)CCCCC
InChIInChI=1S/C30H48O4Si/c1-9-12-15-17-20-29(32)33-24(18-16-13-10-2)21-22-26-25(19-14-11-3)27(31)23-28(26)34-35(7,8)30(4,5)6/h21-22,24-26,28H,10,13,15-20,23H2,1-8H3/b22-21+/t24-,25+,26+,28+/m0/s1
InChIKeyKTBKDGZYKYQASK-UJPOUTJWSA-N
MW500.80 g/mol
LogP7.24
Rot. Bonds13

About [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate

[(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate (PubChem CID 11375486) has the molecular formula C30H48O4Si and a molecular weight of 500.80 g/mol. Its IUPAC name is [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate.

Molecular Properties

Compound Name[(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate
PubChem CID11375486
Molecular FormulaC30H48O4Si
Molecular Weight500.80 g/mol
Exact Mass500.33
IUPAC Name[(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate
SMILESCC#CCCCC(=O)O[C@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC#CC)CCCCC
InChIInChI=1S/C30H48O4Si/c1-9-12-15-17-20-29(32)33-24(18-16-13-10-2)21-22-26-25(19-14-11-3)27(31)23-28(26)34-35(7,8)30(4,5)6/h21-22,24-26,28H,10,13,15-20,23H2,1-8H3/b22-21+/t24-,25+,26+,28+/m0/s1
InChIKeyKTBKDGZYKYQASK-UJPOUTJWSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.80
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate with MolForge

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Related Compounds

[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
CID 15612701
methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 10940779
(Z)-7-[(1R,2R,3R)-3-[Tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 12017624
Prostaglandin E2, 3TMS
CID 5376478
Prostaglandin D(2), O,O'-bis(trimethylsilyl)-, trimethylsilyl ester
CID 91696406
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 10941082
(1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione
CID 11316797
methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyhept-5-ynoate
CID 13590055
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate
CID 13590064
methyl 6-[[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]methyl]hept-6-enoate
CID 14078442
ethyl 2-[(1R,2S,5S)-2-[(Z,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
CID 14561345
ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
CID 134872928

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate?
The IUPAC name of [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate (CID 11375486) is [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate.
What is the SMILES notation for [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate?
The canonical SMILES for [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate is CC#CCCCC(=O)O[C@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC#CC)CCCCC.
What is the InChIKey of [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate?
The InChIKey is KTBKDGZYKYQASK-UJPOUTJWSA-N. The full InChI is InChI=1S/C30H48O4Si/c1-9-12-15-17-20-29(32)33-24(18-16-13-10-2)21-22-26-25(19-14-11-3)27(31)23-28(26)34-35(7,8)30(4,5)6/h21-22,24-26,28H,10,13,15-20,23H2,1-8H3/b22-21+/t24-,25+,26+,28+/m0/s1.
What are the key properties of [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate?
[(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate has a molecular weight of 500.80 g/mol, XLogP of 7.24, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate is sourced from PubChem (CID 11375486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).