3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol

C23H30O6 — CID 163830401

IUPAC3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1cccc(-c2ccc(OCC3CO3)cc2OCC(C)CO)c1
InChIInChI=1S/C23H30O6/c1-16(10-24)12-26-19-5-3-4-18(8-19)22-7-6-20(27-14-21-15-28-21)9-23(22)29-13-17(2)11-25/h3-9,16-17,21,24-25H,10-15H2,1-2H3
InChIKeyODEQUQHEWWDXHJ-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.15
Rot. Bonds12

About 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol

3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol (PubChem CID 163830401) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol
PubChem CID163830401
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1cccc(-c2ccc(OCC3CO3)cc2OCC(C)CO)c1
InChIInChI=1S/C23H30O6/c1-16(10-24)12-26-19-5-3-4-18(8-19)22-7-6-20(27-14-21-15-28-21)9-23(22)29-13-17(2)11-25/h3-9,16-17,21,24-25H,10-15H2,1-2H3
InChIKeyODEQUQHEWWDXHJ-UHFFFAOYSA-N
XLogP3.15
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol?
The IUPAC name of 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol (CID 163830401) is 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol?
The canonical SMILES for 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol is CC(CO)COc1cccc(-c2ccc(OCC3CO3)cc2OCC(C)CO)c1.
What is the InChIKey of 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol?
The InChIKey is ODEQUQHEWWDXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-16(10-24)12-26-19-5-3-4-18(8-19)22-7-6-20(27-14-21-15-28-21)9-23(22)29-13-17(2)11-25/h3-9,16-17,21,24-25H,10-15H2,1-2H3.
What are the key properties of 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol?
3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol has a molecular weight of 402.49 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-hydroxy-2-methylpropoxy)-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 163830401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).