9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol

C40H58O9 — CID 123727821

IUPAC9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol
SMILESOCCCCCCCCCC1OC1(Oc1ccccc1)C1(OC2(C3(Oc4ccccc4)OC3CCCCCCCCCO)CCO2)CCO1
InChIInChI=1S/C40H58O9/c41-29-19-9-5-1-3-7-17-25-35-39(47-35,45-33-21-13-11-14-22-33)37(27-31-43-37)49-38(28-32-44-38)40(46-34-23-15-12-16-24-34)36(48-40)26-18-8-4-2-6-10-20-30-42/h11-16,21-24,35-36,41-42H,1-10,17-20,25-32H2
InChIKeySDBADPJCZVMAQI-UHFFFAOYSA-N
MW682.90 g/mol
LogP7.81
Rot. Bonds26

About 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol

9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol (PubChem CID 123727821) has the molecular formula C40H58O9 and a molecular weight of 682.90 g/mol. Its IUPAC name is 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol.

Molecular Properties

Compound Name9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol
PubChem CID123727821
Molecular FormulaC40H58O9
Molecular Weight682.90 g/mol
Exact Mass682.41
IUPAC Name9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol
SMILESOCCCCCCCCCC1OC1(Oc1ccccc1)C1(OC2(C3(Oc4ccccc4)OC3CCCCCCCCCO)CCO2)CCO1
InChIInChI=1S/C40H58O9/c41-29-19-9-5-1-3-7-17-25-35-39(47-35,45-33-21-13-11-14-22-33)37(27-31-43-37)49-38(28-32-44-38)40(46-34-23-15-12-16-24-34)36(48-40)26-18-8-4-2-6-10-20-30-42/h11-16,21-24,35-36,41-42H,1-10,17-20,25-32H2
InChIKeySDBADPJCZVMAQI-UHFFFAOYSA-N
XLogP7.81
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol with MolForge

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Related Compounds

(3-phenoxydioxiran-3-yl)methanol
CID 174407047
7-phenoxyheptan-1-ol
CID 15856264
bismuthane;(3-phenoxydioxiran-3-yl)methanol
CID 174407046
5-(4-phenoxyphenoxy)pentan-1-ol
CID 62229008
isocyanic acid;phenoxybenzene;propane-1,3-diol
CID 175117319
4,4-difluoro-4-phenoxybutan-1-ol
CID 86066774
6-(3-phenoxyanilino)hexan-1-ol
CID 103867980
aminophosphonous acid;4-(2-phenyl-1,3-dioxolan-4-yl)butan-1-ol
CID 161032649
6-(3-phenoxyphenyl)hexan-1-ol
CID 70473652
7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid
CID 143261528
N-(6-hydroxyhexyl)-2-phenoxypropanamide
CID 103919352
2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol
CID 90409078

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol?
The IUPAC name of 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol (CID 123727821) is 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol.
What is the SMILES notation for 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol?
The canonical SMILES for 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol is OCCCCCCCCCC1OC1(Oc1ccccc1)C1(OC2(C3(Oc4ccccc4)OC3CCCCCCCCCO)CCO2)CCO1.
What is the InChIKey of 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol?
The InChIKey is SDBADPJCZVMAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O9/c41-29-19-9-5-1-3-7-17-25-35-39(47-35,45-33-21-13-11-14-22-33)37(27-31-43-37)49-38(28-32-44-38)40(46-34-23-15-12-16-24-34)36(48-40)26-18-8-4-2-6-10-20-30-42/h11-16,21-24,35-36,41-42H,1-10,17-20,25-32H2.
What are the key properties of 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol?
9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol has a molecular weight of 682.90 g/mol, XLogP of 7.81, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-[2-[3-(9-hydroxynonyl)-2-phenoxyoxiran-2-yl]oxetan-2-yl]oxyoxetan-2-yl]-3-phenoxyoxiran-2-yl]nonan-1-ol is sourced from PubChem (CID 123727821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).