methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate

C41H78O5Si3 — CID 164667814

IUPACmethyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate
SMILESCC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](C/C=C\CCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H78O5Si3/c1-18-19-20-21-22-24-27-33(44-47(12,13)39(2,3)4)30-31-35-34(28-25-23-26-29-38(42)43-11)36(45-48(14,15)40(5,6)7)32-37(35)46-49(16,17)41(8,9)10/h19-20,22-25,30-31,33-37H,18,21,26-29,32H2,1-17H3/b20-19-,24-22-,25-23-,31-30+/t33?,34-,35+,36-,37+/m0/s1
InChIKeyQCXIKYXMLPUUJB-VFAWNKBHSA-N
MW735.33 g/mol
LogP12.55
Rot. Bonds18

About methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate

methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate (PubChem CID 164667814) has the molecular formula C41H78O5Si3 and a molecular weight of 735.33 g/mol. Its IUPAC name is methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate
PubChem CID164667814
Molecular FormulaC41H78O5Si3
Molecular Weight735.33 g/mol
Exact Mass734.52
IUPAC Namemethyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate
SMILESCC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](C/C=C\CCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H78O5Si3/c1-18-19-20-21-22-24-27-33(44-47(12,13)39(2,3)4)30-31-35-34(28-25-23-26-29-38(42)43-11)36(45-48(14,15)40(5,6)7)32-37(35)46-49(16,17)41(8,9)10/h19-20,22-25,30-31,33-37H,18,21,26-29,32H2,1-17H3/b20-19-,24-22-,25-23-,31-30+/t33?,34-,35+,36-,37+/m0/s1
InChIKeyQCXIKYXMLPUUJB-VFAWNKBHSA-N
XLogP12.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.33
LogP ≤ 512.55
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'}

Analyze methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate with MolForge

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Related Compounds

methyl 3-[(3R)-3-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-enyl]cyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate
CID 134851902
methyl 3-[(3R)-3-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-hydroxycyclopentyl]-3-fluoroprop-1-ynyl]cyclobutane-1-carboxylate
CID 134934174
methyl (7R)-7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-fluorohept-5-ynoate
CID 134934175
methyl (5E)-5-[(3aR,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-fluoropentanoate
CID 13504523
methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
CID 57152907
methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
CID 57217978
methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
CID 70376282
methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
CID 70376285
methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclopentyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
CID 70376286
methyl (5S)-5-[(3aS,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 70455319
methyl 5-[(3aR,4R,5R,6aS)-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-fluoropentanoate
CID 70455487
Pgf2 tms
CID 91746945

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate (CID 164667814) is methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate is CC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](C/C=C\CCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate?
The InChIKey is QCXIKYXMLPUUJB-VFAWNKBHSA-N. The full InChI is InChI=1S/C41H78O5Si3/c1-18-19-20-21-22-24-27-33(44-47(12,13)39(2,3)4)30-31-35-34(28-25-23-26-29-38(42)43-11)36(45-48(14,15)40(5,6)7)32-37(35)46-49(16,17)41(8,9)10/h19-20,22-25,30-31,33-37H,18,21,26-29,32H2,1-17H3/b20-19-,24-22-,25-23-,31-30+/t33?,34-,35+,36-,37+/m0/s1.
What are the key properties of methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate?
methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate has a molecular weight of 735.33 g/mol, XLogP of 12.55, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate is sourced from PubChem (CID 164667814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).