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

C34H64O5Si2 — CID 14078442

IUPACmethyl 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
SMILESC=C(CCCCC(=O)OC)C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O5Si2/c1-14-15-16-20-27(38-40(10,11)33(3,4)5)22-23-28-29(24-26(2)19-17-18-21-32(36)37-9)30(35)25-31(28)39-41(12,13)34(6,7)8/h22-23,27-29,31H,2,14-21,24-25H2,1,3-13H3/b23-22+/t27-,28+,29+,31+/m0/s1
InChIKeyNIYCKWYRPJNDTH-AAEJMFSZSA-N
MW609.05 g/mol
LogP9.79
Rot. Bonds17

About 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

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 (PubChem CID 14078442) has the molecular formula C34H64O5Si2 and a molecular weight of 609.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID14078442
Molecular FormulaC34H64O5Si2
Molecular Weight609.05 g/mol
Exact Mass608.43
IUPAC Namemethyl 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
SMILESC=C(CCCCC(=O)OC)C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O5Si2/c1-14-15-16-20-27(38-40(10,11)33(3,4)5)22-23-28-29(24-26(2)19-17-18-21-32(36)37-9)30(35)25-31(28)39-41(12,13)34(6,7)8/h22-23,27-29,31H,2,14-21,24-25H2,1,3-13H3/b23-22+/t27-,28+,29+,31+/m0/s1
InChIKeyNIYCKWYRPJNDTH-AAEJMFSZSA-N
XLogP9.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.05
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 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 with MolForge

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Related Compounds

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
methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
CID 5469501
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
methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate
CID 10993625
(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
[(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
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 7-[(1R,2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 15071512

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCCCC(=O)OC)C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is NIYCKWYRPJNDTH-AAEJMFSZSA-N. The full InChI is InChI=1S/C34H64O5Si2/c1-14-15-16-20-27(38-40(10,11)33(3,4)5)22-23-28-29(24-26(2)19-17-18-21-32(36)37-9)30(35)25-31(28)39-41(12,13)34(6,7)8/h22-23,27-29,31H,2,14-21,24-25H2,1,3-13H3/b23-22+/t27-,28+,29+,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 609.05 g/mol, XLogP of 9.79, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14078442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).