47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene

C62H82O8 — CID 59318780

IUPAC47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene
SMILESCC(C)CCCC(C)CCOc1c2cccc1Cc1cccc3c1OCCOCCOc1ccccc1OCCOCCOc1c(cccc1Cc1cccc(c1OCCC(C)CCCC(C)C)C3)C2
InChIInChI=1S/C62H82O8/c1-45(2)15-9-17-47(5)29-31-67-59-49-19-11-20-50(59)42-54-24-14-26-56-44-52-22-12-21-51(60(52)68-32-30-48(6)18-10-16-46(3)4)43-55-25-13-23-53(41-49)61(55)69-39-35-63-33-37-65-57-27-7-8-28-58(57)66-38-34-64-36-40-70-62(54)56/h7-8,11-14,19-28,45-48H,9-10,15-18,29-44H2,1-6H3
InChIKeyOTNJLISBEVSKFH-UHFFFAOYSA-N
MW955.33 g/mol
LogP14.09
Rot. Bonds16

About 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene

47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene (PubChem CID 59318780) has the molecular formula C62H82O8 and a molecular weight of 955.33 g/mol. Its IUPAC name is 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene.

Molecular Properties

Compound Name47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene
PubChem CID59318780
Molecular FormulaC62H82O8
Molecular Weight955.33 g/mol
Exact Mass954.60
IUPAC Name47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene
SMILESCC(C)CCCC(C)CCOc1c2cccc1Cc1cccc3c1OCCOCCOc1ccccc1OCCOCCOc1c(cccc1Cc1cccc(c1OCCC(C)CCCC(C)C)C3)C2
InChIInChI=1S/C62H82O8/c1-45(2)15-9-17-47(5)29-31-67-59-49-19-11-20-50(59)42-54-24-14-26-56-44-52-22-12-21-51(60(52)68-32-30-48(6)18-10-16-46(3)4)43-55-25-13-23-53(41-49)61(55)69-39-35-63-33-37-65-57-27-7-8-28-58(57)66-38-34-64-36-40-70-62(54)56/h7-8,11-14,19-28,45-48H,9-10,15-18,29-44H2,1-6H3
InChIKeyOTNJLISBEVSKFH-UHFFFAOYSA-N
XLogP14.09
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.33
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene?
The IUPAC name of 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene (CID 59318780) is 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene.
What is the SMILES notation for 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene?
The canonical SMILES for 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene is CC(C)CCCC(C)CCOc1c2cccc1Cc1cccc3c1OCCOCCOc1ccccc1OCCOCCOc1c(cccc1Cc1cccc(c1OCCC(C)CCCC(C)C)C3)C2.
What is the InChIKey of 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene?
The InChIKey is OTNJLISBEVSKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H82O8/c1-45(2)15-9-17-47(5)29-31-67-59-49-19-11-20-50(59)42-54-24-14-26-56-44-52-22-12-21-51(60(52)68-32-30-48(6)18-10-16-46(3)4)43-55-25-13-23-53(41-49)61(55)69-39-35-63-33-37-65-57-27-7-8-28-58(57)66-38-34-64-36-40-70-62(54)56/h7-8,11-14,19-28,45-48H,9-10,15-18,29-44H2,1-6H3.
What are the key properties of 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene?
47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene has a molecular weight of 955.33 g/mol, XLogP of 14.09, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene is sourced from PubChem (CID 59318780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).