2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol

C21H24O4 — CID 54210540

IUPAC2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol
SMILESCC(C)(c1ccc(CC2CO2)cc1O)c1ccc(CC2CO2)cc1O
InChIInChI=1S/C21H24O4/c1-21(2,17-5-3-13(9-19(17)22)7-15-11-24-15)18-6-4-14(10-20(18)23)8-16-12-25-16/h3-6,9-10,15-16,22-23H,7-8,11-12H2,1-2H3
InChIKeyPVQCJZKQWYLAML-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.31
Rot. Bonds6

About 2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol

2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol (PubChem CID 54210540) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol.

Molecular Properties

Compound Name2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol
PubChem CID54210540
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol
SMILESCC(C)(c1ccc(CC2CO2)cc1O)c1ccc(CC2CO2)cc1O
InChIInChI=1S/C21H24O4/c1-21(2,17-5-3-13(9-19(17)22)7-15-11-24-15)18-6-4-14(10-20(18)23)8-16-12-25-16/h3-6,9-10,15-16,22-23H,7-8,11-12H2,1-2H3
InChIKeyPVQCJZKQWYLAML-UHFFFAOYSA-N
XLogP3.31
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
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-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol?
The IUPAC name of 2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol (CID 54210540) is 2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol.
What is the SMILES notation for 2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol?
The canonical SMILES for 2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol is CC(C)(c1ccc(CC2CO2)cc1O)c1ccc(CC2CO2)cc1O.
What is the InChIKey of 2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol?
The InChIKey is PVQCJZKQWYLAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-21(2,17-5-3-13(9-19(17)22)7-15-11-24-15)18-6-4-14(10-20(18)23)8-16-12-25-16/h3-6,9-10,15-16,22-23H,7-8,11-12H2,1-2H3.
What are the key properties of 2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol?
2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol has a molecular weight of 340.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol is sourced from PubChem (CID 54210540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).