8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene

C48H48O6 — CID 91504873

IUPAC8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene
SMILESc1ccc2c(c1)OCCCCOCCCCOCCCCOc1ccccc1-c1ccccc1Oc1ccccc1-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C48H48O6/c1-7-25-43-37(19-1)39-21-3-9-27-45(39)53-47-29-11-5-23-41(47)42-24-6-12-30-48(42)54-46-28-10-4-22-40(46)38-20-2-8-26-44(38)52-36-18-16-34-50-32-14-13-31-49-33-15-17-35-51-43/h1-12,19-30H,13-18,31-36H2
InChIKeyRRDXBMLKFOTFLS-UHFFFAOYSA-N
MW720.91 g/mol
LogP12.42
Rot. Bonds

About 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene

8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene (PubChem CID 91504873) has the molecular formula C48H48O6 and a molecular weight of 720.91 g/mol. Its IUPAC name is 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene.

Molecular Properties

Compound Name8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene
PubChem CID91504873
Molecular FormulaC48H48O6
Molecular Weight720.91 g/mol
Exact Mass720.35
IUPAC Name8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene
SMILESc1ccc2c(c1)OCCCCOCCCCOCCCCOc1ccccc1-c1ccccc1Oc1ccccc1-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C48H48O6/c1-7-25-43-37(19-1)39-21-3-9-27-45(39)53-47-29-11-5-23-41(47)42-24-6-12-30-48(42)54-46-28-10-4-22-40(46)38-20-2-8-26-44(38)52-36-18-16-34-50-32-14-13-31-49-33-15-17-35-51-43/h1-12,19-30H,13-18,31-36H2
InChIKeyRRDXBMLKFOTFLS-UHFFFAOYSA-N
XLogP12.42
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene with MolForge

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2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
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Frequently Asked Questions

What is the IUPAC name of 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene?
The IUPAC name of 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene (CID 91504873) is 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene.
What is the SMILES notation for 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene?
The canonical SMILES for 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene is c1ccc2c(c1)OCCCCOCCCCOCCCCOc1ccccc1-c1ccccc1Oc1ccccc1-c1ccccc1Oc1ccccc1-2.
What is the InChIKey of 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene?
The InChIKey is RRDXBMLKFOTFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O6/c1-7-25-43-37(19-1)39-21-3-9-27-45(39)53-47-29-11-5-23-41(47)42-24-6-12-30-48(42)54-46-28-10-4-22-40(46)38-20-2-8-26-44(38)52-36-18-16-34-50-32-14-13-31-49-33-15-17-35-51-43/h1-12,19-30H,13-18,31-36H2.
What are the key properties of 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene?
8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene has a molecular weight of 720.91 g/mol, XLogP of 12.42, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21,34,39,44,49-hexaoxaheptacyclo[48.4.0.02,7.09,14.015,20.022,27.028,33]tetrapentaconta-1(54),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,50,52-octadecaene is sourced from PubChem (CID 91504873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).