28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene

C29H42O10 — CID 15721738

IUPAC28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene
SMILESCOc1c2cccc1OCCOCCOCCOC(COCc1ccccc1)COCCOCCOCCO2
InChIInChI=1S/C29H42O10/c1-30-29-27-8-5-9-28(29)39-21-18-34-13-12-32-16-19-37-26(24-36-22-25-6-3-2-4-7-25)23-35-15-14-31-10-11-33-17-20-38-27/h2-9,26H,10-24H2,1H3
InChIKeyWDJLBQIKWDJMCQ-UHFFFAOYSA-N
MW550.65 g/mol
LogP3.15
Rot. Bonds5

About 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene

28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene (PubChem CID 15721738) has the molecular formula C29H42O10 and a molecular weight of 550.65 g/mol. Its IUPAC name is 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene.

Molecular Properties

Compound Name28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene
PubChem CID15721738
Molecular FormulaC29H42O10
Molecular Weight550.65 g/mol
Exact Mass550.28
IUPAC Name28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene
SMILESCOc1c2cccc1OCCOCCOCCOC(COCc1ccccc1)COCCOCCOCCO2
InChIInChI=1S/C29H42O10/c1-30-29-27-8-5-9-28(29)39-21-18-34-13-12-32-16-19-37-26(24-36-22-25-6-3-2-4-7-25)23-35-15-14-31-10-11-33-17-20-38-27/h2-9,26H,10-24H2,1H3
InChIKeyWDJLBQIKWDJMCQ-UHFFFAOYSA-N
XLogP3.15
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene?
The IUPAC name of 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene (CID 15721738) is 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene.
What is the SMILES notation for 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene?
The canonical SMILES for 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene is COc1c2cccc1OCCOCCOCCOC(COCc1ccccc1)COCCOCCOCCO2.
What is the InChIKey of 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene?
The InChIKey is WDJLBQIKWDJMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O10/c1-30-29-27-8-5-9-28(29)39-21-18-34-13-12-32-16-19-37-26(24-36-22-25-6-3-2-4-7-25)23-35-15-14-31-10-11-33-17-20-38-27/h2-9,26H,10-24H2,1H3.
What are the key properties of 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene?
28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene has a molecular weight of 550.65 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 28-methoxy-12-(phenylmethoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[22.3.1]octacosa-1(27),24(28),25-triene is sourced from PubChem (CID 15721738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).