methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate

C41H73NO6SSi2 — CID 5477939

IUPACmethyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate
SMILESCCCCCC(/C=C/C1C(O[Si](C)(C)C(C)(C)C)CC(N(C)C)C1(C/C=C/CCCC(=O)OC)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H73NO6SSi2/c1-15-16-20-25-33(47-50(11,12)39(2,3)4)29-30-35-36(48-51(13,14)40(5,6)7)32-37(42(8)9)41(35,31-24-18-17-23-28-38(43)46-10)49(44,45)34-26-21-19-22-27-34/h18-19,21-22,24,26-27,29-30,33,35-37H,15-17,20,23,25,28,31-32H2,1-14H3/b24-18+,30-29+
InChIKeyXBIXRZGJWFLAJF-SNANVGOHSA-N
MW764.27 g/mol
LogP10.36
Rot. Bonds19

About methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate

methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate (PubChem CID 5477939) has the molecular formula C41H73NO6SSi2 and a molecular weight of 764.27 g/mol. Its IUPAC name is methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate
PubChem CID5477939
Molecular FormulaC41H73NO6SSi2
Molecular Weight764.27 g/mol
Exact Mass763.47
IUPAC Namemethyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate
SMILESCCCCCC(/C=C/C1C(O[Si](C)(C)C(C)(C)C)CC(N(C)C)C1(C/C=C/CCCC(=O)OC)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H73NO6SSi2/c1-15-16-20-25-33(47-50(11,12)39(2,3)4)29-30-35-36(48-51(13,14)40(5,6)7)32-37(42(8)9)41(35,31-24-18-17-23-28-38(43)46-10)49(44,45)34-26-21-19-22-27-34/h18-19,21-22,24,26-27,29-30,33,35-37H,15-17,20,23,25,28,31-32H2,1-14H3/b24-18+,30-29+
InChIKeyXBIXRZGJWFLAJF-SNANVGOHSA-N
XLogP10.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.27
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl (Z)-7-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 140538305
(Z)-7-[(1R,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 10507519
(Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 11527692
methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate
CID 146027800
methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 102116988
methyl 5-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrol-2-yl]pentanoate
CID 102506064
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
CID 10972422
methyl (5R)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 70455500
methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 18604460
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 159889572
4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one
CID 88724884
methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate
CID 90935603

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate (CID 5477939) is methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate is CCCCCC(/C=C/C1C(O[Si](C)(C)C(C)(C)C)CC(N(C)C)C1(C/C=C/CCCC(=O)OC)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate?
The InChIKey is XBIXRZGJWFLAJF-SNANVGOHSA-N. The full InChI is InChI=1S/C41H73NO6SSi2/c1-15-16-20-25-33(47-50(11,12)39(2,3)4)29-30-35-36(48-51(13,14)40(5,6)7)32-37(42(8)9)41(35,31-24-18-17-23-28-38(43)46-10)49(44,45)34-26-21-19-22-27-34/h18-19,21-22,24,26-27,29-30,33,35-37H,15-17,20,23,25,28,31-32H2,1-14H3/b24-18+,30-29+.
What are the key properties of methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate?
methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate has a molecular weight of 764.27 g/mol, XLogP of 10.36, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 5477939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).