2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane

C38H38O4 — CID 19027397

IUPAC2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane
SMILESc1cc(C(c2ccc(CC3CO3)cc2)C(c2ccc(CC3CO3)cc2)c2ccc(CC3CO3)cc2)ccc1CC1CO1
InChIInChI=1S/C38H38O4/c1-9-29(10-2-25(1)17-33-21-39-33)37(30-11-3-26(4-12-30)18-34-22-40-34)38(31-13-5-27(6-14-31)19-35-23-41-35)32-15-7-28(8-16-32)20-36-24-42-36/h1-16,33-38H,17-24H2
InChIKeyKUZPBCBXVHDXQX-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.42
Rot. Bonds13

About 2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane

2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane (PubChem CID 19027397) has the molecular formula C38H38O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane
PubChem CID19027397
Molecular FormulaC38H38O4
Molecular Weight558.72 g/mol
Exact Mass558.28
IUPAC Name2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane
SMILESc1cc(C(c2ccc(CC3CO3)cc2)C(c2ccc(CC3CO3)cc2)c2ccc(CC3CO3)cc2)ccc1CC1CO1
InChIInChI=1S/C38H38O4/c1-9-29(10-2-25(1)17-33-21-39-33)37(30-11-3-26(4-12-30)18-34-22-40-34)38(31-13-5-27(6-14-31)19-35-23-41-35)32-15-7-28(8-16-32)20-36-24-42-36/h1-16,33-38H,17-24H2
InChIKeyKUZPBCBXVHDXQX-UHFFFAOYSA-N
XLogP6.42
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.42
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-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane (CID 19027397) is 2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane is c1cc(C(c2ccc(CC3CO3)cc2)C(c2ccc(CC3CO3)cc2)c2ccc(CC3CO3)cc2)ccc1CC1CO1.
What is the InChIKey of 2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane?
The InChIKey is KUZPBCBXVHDXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O4/c1-9-29(10-2-25(1)17-33-21-39-33)37(30-11-3-26(4-12-30)18-34-22-40-34)38(31-13-5-27(6-14-31)19-35-23-41-35)32-15-7-28(8-16-32)20-36-24-42-36/h1-16,33-38H,17-24H2.
What are the key properties of 2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane?
2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane has a molecular weight of 558.72 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethyl)phenyl]ethyl]phenyl]methyl]oxirane is sourced from PubChem (CID 19027397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).