8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene

C48H64O8 — CID 10557117

IUPAC8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
SMILESCC(C)(C)c1ccc2c(c1)OCCOc1cc(C(C)(C)C)ccc1OCCOc1ccc(C(C)(C)C)cc1OCCOc1cc(C(C)(C)C)ccc1OCCO2
InChIInChI=1S/C48H64O8/c1-45(2,3)33-13-17-37-41(29-33)53-25-26-54-42-30-34(46(4,5)6)14-18-38(42)51-23-24-52-40-20-16-36(48(10,11)12)32-44(40)56-28-27-55-43-31-35(47(7,8)9)15-19-39(43)50-22-21-49-37/h13-20,29-32H,21-28H2,1-12H3
InChIKeyMCRXMENAFGFHSS-UHFFFAOYSA-N
MW769.03 g/mol
LogP11.02
Rot. Bonds

About 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene

8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene (PubChem CID 10557117) has the molecular formula C48H64O8 and a molecular weight of 769.03 g/mol. Its IUPAC name is 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene.

Molecular Properties

Compound Name8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
PubChem CID10557117
Molecular FormulaC48H64O8
Molecular Weight769.03 g/mol
Exact Mass768.46
IUPAC Name8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
SMILESCC(C)(C)c1ccc2c(c1)OCCOc1cc(C(C)(C)C)ccc1OCCOc1ccc(C(C)(C)C)cc1OCCOc1cc(C(C)(C)C)ccc1OCCO2
InChIInChI=1S/C48H64O8/c1-45(2,3)33-13-17-37-41(29-33)53-25-26-54-42-30-34(46(4,5)6)14-18-38(42)51-23-24-52-40-20-16-36(48(10,11)12)32-44(40)56-28-27-55-43-31-35(47(7,8)9)15-19-39(43)50-22-21-49-37/h13-20,29-32H,21-28H2,1-12H3
InChIKeyMCRXMENAFGFHSS-UHFFFAOYSA-N
XLogP11.02
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.03
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene with MolForge

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Related Compounds

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CID 43835335
4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
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CID 115261402
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)ethanamine
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Frequently Asked Questions

What is the IUPAC name of 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene?
The IUPAC name of 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene (CID 10557117) is 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene.
What is the SMILES notation for 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene?
The canonical SMILES for 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene is CC(C)(C)c1ccc2c(c1)OCCOc1cc(C(C)(C)C)ccc1OCCOc1ccc(C(C)(C)C)cc1OCCOc1cc(C(C)(C)C)ccc1OCCO2.
What is the InChIKey of 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene?
The InChIKey is MCRXMENAFGFHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O8/c1-45(2,3)33-13-17-37-41(29-33)53-25-26-54-42-30-34(46(4,5)6)14-18-38(42)51-23-24-52-40-20-16-36(48(10,11)12)32-44(40)56-28-27-55-43-31-35(47(7,8)9)15-19-39(43)50-22-21-49-37/h13-20,29-32H,21-28H2,1-12H3.
What are the key properties of 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene?
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene has a molecular weight of 769.03 g/mol, XLogP of 11.02, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene is sourced from PubChem (CID 10557117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).