2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane

C68H94O10S3 — CID 24823996

IUPAC2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane
SMILESCC(C)=CCC/C(C)=C/C(C(OC1CCCCO1)/C(C)=C/CC/C(C)=C/CC(/C=C(\C)CC/C=C(\C)C(OC1CCCCO1)C(/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C68H94O10S3/c1-51(2)28-24-31-55(7)49-63(80(71,72)60-38-16-12-17-39-60)67(77-65-42-20-22-46-75-65)57(9)34-26-30-53(5)44-45-62(79(69,70)59-36-14-11-15-37-59)48-54(6)33-27-35-58(10)68(78-66-43-21-23-47-76-66)64(50-56(8)32-25-29-52(3)4)81(73,74)61-40-18-13-19-41-61/h11-19,28-29,34-41,44,48-50,62-68H,20-27,30-33,42-43,45-47H2,1-10H3/b53-44+,54-48+,55-49+,56-50+,57-34+,58-35+
InChIKeyCOQFTYSPBLFLND-NKNJLEHESA-N
MW1167.69 g/mol
LogP16.46
Rot. Bonds31

About 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane

2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane (PubChem CID 24823996) has the molecular formula C68H94O10S3 and a molecular weight of 1167.69 g/mol. Its IUPAC name is 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane.

Molecular Properties

Compound Name2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane
PubChem CID24823996
Molecular FormulaC68H94O10S3
Molecular Weight1167.69 g/mol
Exact Mass1166.60
IUPAC Name2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane
SMILESCC(C)=CCC/C(C)=C/C(C(OC1CCCCO1)/C(C)=C/CC/C(C)=C/CC(/C=C(\C)CC/C=C(\C)C(OC1CCCCO1)C(/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C68H94O10S3/c1-51(2)28-24-31-55(7)49-63(80(71,72)60-38-16-12-17-39-60)67(77-65-42-20-22-46-75-65)57(9)34-26-30-53(5)44-45-62(79(69,70)59-36-14-11-15-37-59)48-54(6)33-27-35-58(10)68(78-66-43-21-23-47-76-66)64(50-56(8)32-25-29-52(3)4)81(73,74)61-40-18-13-19-41-61/h11-19,28-29,34-41,44,48-50,62-68H,20-27,30-33,42-43,45-47H2,1-10H3/b53-44+,54-48+,55-49+,56-50+,57-34+,58-35+
InChIKeyCOQFTYSPBLFLND-NKNJLEHESA-N
XLogP16.46
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.69
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane?
The IUPAC name of 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane (CID 24823996) is 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane.
What is the SMILES notation for 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane?
The canonical SMILES for 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane is CC(C)=CCC/C(C)=C/C(C(OC1CCCCO1)/C(C)=C/CC/C(C)=C/CC(/C=C(\C)CC/C=C(\C)C(OC1CCCCO1)C(/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane?
The InChIKey is COQFTYSPBLFLND-NKNJLEHESA-N. The full InChI is InChI=1S/C68H94O10S3/c1-51(2)28-24-31-55(7)49-63(80(71,72)60-38-16-12-17-39-60)67(77-65-42-20-22-46-75-65)57(9)34-26-30-53(5)44-45-62(79(69,70)59-36-14-11-15-37-59)48-54(6)33-27-35-58(10)68(78-66-43-21-23-47-76-66)64(50-56(8)32-25-29-52(3)4)81(73,74)61-40-18-13-19-41-61/h11-19,28-29,34-41,44,48-50,62-68H,20-27,30-33,42-43,45-47H2,1-10H3/b53-44+,54-48+,55-49+,56-50+,57-34+,58-35+.
What are the key properties of 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane?
2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane has a molecular weight of 1167.69 g/mol, XLogP of 16.46, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E,10E,14E,18E,22E,26E)-8,17,25-tris(benzenesulfonyl)-2,6,10,14,19,23,27,31-octamethyl-24-(oxan-2-yloxy)dotriaconta-2,6,10,14,18,22,26,30-octaen-9-yl]oxyoxane is sourced from PubChem (CID 24823996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).