2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane

C47H78O18 — CID 170407308

IUPAC2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane
SMILESC(CCOC1CC(C2CCC(OCC(COC3CCCO3)OC3CCC(C4CCC(OC(COC5CCCO5)C(COC5CCCO5)OC5CCCO5)O4)O3)O2)CO1)COC1CCCO1
InChIInChI=1S/C47H78O18/c1(19-48-39-8-3-21-49-39)2-20-54-47-26-32(27-55-47)34-13-16-44(61-34)57-29-33(28-56-40-9-4-22-50-40)60-45-17-14-35(62-45)36-15-18-46(63-36)65-38(31-59-42-11-6-24-52-42)37(64-43-12-7-25-53-43)30-58-41-10-5-23-51-41/h32-47H,1-31H2
InChIKeyCCMGYDYTIGGOGU-UHFFFAOYSA-N
MW931.12 g/mol
LogP5.58
Rot. Bonds28

About 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane

2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane (PubChem CID 170407308) has the molecular formula C47H78O18 and a molecular weight of 931.12 g/mol. Its IUPAC name is 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane.

Molecular Properties

Compound Name2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane
PubChem CID170407308
Molecular FormulaC47H78O18
Molecular Weight931.12 g/mol
Exact Mass930.52
IUPAC Name2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane
SMILESC(CCOC1CC(C2CCC(OCC(COC3CCCO3)OC3CCC(C4CCC(OC(COC5CCCO5)C(COC5CCCO5)OC5CCCO5)O4)O3)O2)CO1)COC1CCCO1
InChIInChI=1S/C47H78O18/c1(19-48-39-8-3-21-49-39)2-20-54-47-26-32(27-55-47)34-13-16-44(61-34)57-29-33(28-56-40-9-4-22-50-40)60-45-17-14-35(62-45)36-15-18-46(63-36)65-38(31-59-42-11-6-24-52-42)37(64-43-12-7-25-53-43)30-58-41-10-5-23-51-41/h32-47H,1-31H2
InChIKeyCCMGYDYTIGGOGU-UHFFFAOYSA-N
XLogP5.58
TPSA166.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.12
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolane
CID 169311786
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine
CID 101011145
1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol
CID 171403121
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-[6-(2-cyclopropylcyclopropyl)hexoxy]oxane
CID 85231493
2-(12-bromododecoxy)oxane
CID 11078592
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
1-(oxolan-2-yloxy)propan-2-ol
CID 172822303
2-[5-(oxiran-2-yl)pentoxy]oxane
CID 169009121

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane?
The IUPAC name of 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane (CID 170407308) is 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane.
What is the SMILES notation for 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane?
The canonical SMILES for 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane is C(CCOC1CC(C2CCC(OCC(COC3CCCO3)OC3CCC(C4CCC(OC(COC5CCCO5)C(COC5CCCO5)OC5CCCO5)O4)O3)O2)CO1)COC1CCCO1.
What is the InChIKey of 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane?
The InChIKey is CCMGYDYTIGGOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78O18/c1(19-48-39-8-3-21-49-39)2-20-54-47-26-32(27-55-47)34-13-16-44(61-34)57-29-33(28-56-40-9-4-22-50-40)60-45-17-14-35(62-45)36-15-18-46(63-36)65-38(31-59-42-11-6-24-52-42)37(64-43-12-7-25-53-43)30-58-41-10-5-23-51-41/h32-47H,1-31H2.
What are the key properties of 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane?
2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane has a molecular weight of 931.12 g/mol, XLogP of 5.58, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-2-yloxy)butoxy]-4-[5-[3-(oxolan-2-yloxy)-2-[5-[5-[1,3,4-tris(oxolan-2-yloxy)butan-2-yloxy]oxolan-2-yl]oxolan-2-yl]oxypropoxy]oxolan-2-yl]oxolane is sourced from PubChem (CID 170407308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).