methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate

C33H60O5Si2 — CID 135048253

IUPACmethyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate
SMILESCCCCC[C@H](/C=C/[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1CC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O5Si2/c1-13-14-17-20-26(37-39(9,10)32(2,3)4)23-24-28-27(21-18-15-16-19-22-31(35)36-8)29(34)25-30(28)38-40(11,12)33(5,6)7/h23-24,26-28,30H,13-14,16-17,19-22,25H2,1-12H3/b24-23+/t26-,27+,28+,30+/m1/s1
InChIKeyMGDHLBIRMFNNRC-UHRBEGRWSA-N
MW593.01 g/mol
LogP8.85
Rot. Bonds14

About methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate

methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate (PubChem CID 135048253) has the molecular formula C33H60O5Si2 and a molecular weight of 593.01 g/mol. Its IUPAC name is methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate
PubChem CID135048253
Molecular FormulaC33H60O5Si2
Molecular Weight593.01 g/mol
Exact Mass592.40
IUPAC Namemethyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate
SMILESCCCCC[C@H](/C=C/[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1CC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O5Si2/c1-13-14-17-20-26(37-39(9,10)32(2,3)4)23-24-28-27(21-18-15-16-19-22-31(35)36-8)29(34)25-30(28)38-40(11,12)33(5,6)7/h23-24,26-28,30H,13-14,16-17,19-22,25H2,1-12H3/b24-23+/t26-,27+,28+,30+/m1/s1
InChIKeyMGDHLBIRMFNNRC-UHRBEGRWSA-N
XLogP8.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.01
LogP ≤ 58.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate?
The IUPAC name of methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate (CID 135048253) is methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate.
What is the SMILES notation for methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate?
The canonical SMILES for methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate is CCCCC[C@H](/C=C/[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1CC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate?
The InChIKey is MGDHLBIRMFNNRC-UHRBEGRWSA-N. The full InChI is InChI=1S/C33H60O5Si2/c1-13-14-17-20-26(37-39(9,10)32(2,3)4)23-24-28-27(21-18-15-16-19-22-31(35)36-8)29(34)25-30(28)38-40(11,12)33(5,6)7/h23-24,26-28,30H,13-14,16-17,19-22,25H2,1-12H3/b24-23+/t26-,27+,28+,30+/m1/s1.
What are the key properties of methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate?
methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate has a molecular weight of 593.01 g/mol, XLogP of 8.85, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate is sourced from PubChem (CID 135048253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).