2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane

C29H36O4 — CID 175812412

IUPAC2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane
SMILESCCC(CC)(c1ccccc1)c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C29H36O4/c1-3-29(4-2,20-8-6-5-7-9-20)28-11-19(10-21-15-30-21)25(12-22-16-31-22)26(13-23-17-32-23)27(28)14-24-18-33-24/h5-9,11,21-24H,3-4,10,12-18H2,1-2H3
InChIKeyXXCBSVCMGYKJRX-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.56
Rot. Bonds12

About 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane

2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane (PubChem CID 175812412) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane
PubChem CID175812412
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane
SMILESCCC(CC)(c1ccccc1)c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C29H36O4/c1-3-29(4-2,20-8-6-5-7-9-20)28-11-19(10-21-15-30-21)25(12-22-16-31-22)26(13-23-17-32-23)27(28)14-24-18-33-24/h5-9,11,21-24H,3-4,10,12-18H2,1-2H3
InChIKeyXXCBSVCMGYKJRX-UHFFFAOYSA-N
XLogP4.56
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane?
The IUPAC name of 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane (CID 175812412) is 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane?
The canonical SMILES for 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane is CCC(CC)(c1ccccc1)c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane?
The InChIKey is XXCBSVCMGYKJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-3-29(4-2,20-8-6-5-7-9-20)28-11-19(10-21-15-30-21)25(12-22-16-31-22)26(13-23-17-32-23)27(28)14-24-18-33-24/h5-9,11,21-24H,3-4,10,12-18H2,1-2H3.
What are the key properties of 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane?
2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane has a molecular weight of 448.60 g/mol, XLogP of 4.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,4-tris(oxiran-2-ylmethyl)-5-(3-phenylpentan-3-yl)phenyl]methyl]oxirane is sourced from PubChem (CID 175812412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).