phenol;tris(2-(phenoxymethyl)oxirane);propane

C51H74O8 — CID 157356907

IUPACphenol;tris(2-(phenoxymethyl)oxirane);propane
SMILESCCC.CCC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/3C9H10O2.2C6H6O.4C3H8/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;2*7-6-4-2-1-3-5-6;4*1-3-2/h3*1-5,9H,6-7H2;2*1-5,7H;4*3H2,1-2H3
InChIKeyBIERBKIKAHAYIJ-UHFFFAOYSA-N
MW815.14 g/mol
LogP12.84
Rot. Bonds9

About phenol;tris(2-(phenoxymethyl)oxirane);propane

phenol;tris(2-(phenoxymethyl)oxirane);propane (PubChem CID 157356907) has the molecular formula C51H74O8 and a molecular weight of 815.14 g/mol. Its IUPAC name is phenol;tris(2-(phenoxymethyl)oxirane);propane.

Molecular Properties

Compound Namephenol;tris(2-(phenoxymethyl)oxirane);propane
PubChem CID157356907
Molecular FormulaC51H74O8
Molecular Weight815.14 g/mol
Exact Mass814.54
IUPAC Namephenol;tris(2-(phenoxymethyl)oxirane);propane
SMILESCCC.CCC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/3C9H10O2.2C6H6O.4C3H8/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;2*7-6-4-2-1-3-5-6;4*1-3-2/h3*1-5,9H,6-7H2;2*1-5,7H;4*3H2,1-2H3
InChIKeyBIERBKIKAHAYIJ-UHFFFAOYSA-N
XLogP12.84
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.14
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,4'-(Propane-2,2-diyl)diphenol--2,2'-{propane-2,2-diylbis[4,1-phenyleneoxy(3-butoxypropane-1,2-diyl)oxymethylene]}bis(oxirane) (1/1)
CID 44148664
Deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide
CID 159942490
Methane;bis(2-(phenoxymethyl)oxirane)
CID 175391362
Niobium(v) methoxyphenoxide
CID 129731030
CID 139085876
CID 139085876
2-[2-[[2-(2-Hydroxyethoxy)phenyl]ditellanyl]phenoxy]ethanol
CID 139089512
(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene
CID 155936846
(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide
CID 155936926
4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol
CID 155936928
1,2-Bis[2-[2-(2-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 12374640
1,3-Bis(2-diphenylphosphorylphenoxy)propan-2-ol
CID 19575506
Tetrakis(2-phenoxyethyl) silicate
CID 13903015

Frequently Asked Questions

What is the IUPAC name of phenol;tris(2-(phenoxymethyl)oxirane);propane?
The IUPAC name of phenol;tris(2-(phenoxymethyl)oxirane);propane (CID 157356907) is phenol;tris(2-(phenoxymethyl)oxirane);propane.
What is the SMILES notation for phenol;tris(2-(phenoxymethyl)oxirane);propane?
The canonical SMILES for phenol;tris(2-(phenoxymethyl)oxirane);propane is CCC.CCC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of phenol;tris(2-(phenoxymethyl)oxirane);propane?
The InChIKey is BIERBKIKAHAYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H10O2.2C6H6O.4C3H8/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;2*7-6-4-2-1-3-5-6;4*1-3-2/h3*1-5,9H,6-7H2;2*1-5,7H;4*3H2,1-2H3.
What are the key properties of phenol;tris(2-(phenoxymethyl)oxirane);propane?
phenol;tris(2-(phenoxymethyl)oxirane);propane has a molecular weight of 815.14 g/mol, XLogP of 12.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;tris(2-(phenoxymethyl)oxirane);propane is sourced from PubChem (CID 157356907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).