2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene

C28H40O10 — CID 542566

IUPAC2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene
SMILESc1cc2cc(c1)OCCOCCOCCOCCOc1cccc(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C28H40O10/c1-3-25-23-26(4-1)36-20-16-32-12-8-30-10-14-34-18-22-38-28-6-2-5-27(24-28)37-21-17-33-13-9-29-7-11-31-15-19-35-25/h1-6,23-24H,7-22H2
InChIKeyPQGWMOBEFDKNRX-UHFFFAOYSA-N
MW536.62 g/mol
LogP3.02
Rot. Bonds

About 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene

2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene (PubChem CID 542566) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene.

Molecular Properties

Compound Name2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene
PubChem CID542566
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene
SMILESc1cc2cc(c1)OCCOCCOCCOCCOc1cccc(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C28H40O10/c1-3-25-23-26(4-1)36-20-16-32-12-8-30-10-14-34-18-22-38-28-6-2-5-27(24-28)37-21-17-33-13-9-29-7-11-31-15-19-35-25/h1-6,23-24H,7-22H2
InChIKeyPQGWMOBEFDKNRX-UHFFFAOYSA-N
XLogP3.02
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene?
The IUPAC name of 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene (CID 542566) is 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene.
What is the SMILES notation for 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene?
The canonical SMILES for 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene is c1cc2cc(c1)OCCOCCOCCOCCOc1cccc(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene?
The InChIKey is PQGWMOBEFDKNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O10/c1-3-25-23-26(4-1)36-20-16-32-12-8-30-10-14-34-18-22-38-28-6-2-5-27(24-28)37-21-17-33-13-9-29-7-11-31-15-19-35-25/h1-6,23-24H,7-22H2.
What are the key properties of 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene?
2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene has a molecular weight of 536.62 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene is sourced from PubChem (CID 542566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).