1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone

C29H38O10 — CID 129074880

IUPAC1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone
SMILESCOC(OC)(C(=O)c1ccc(OCC(O)COCC2CO2)cc1)c1ccc(OCC(C)COCC2CO2)cc1
InChIInChI=1S/C29H38O10/c1-20(12-34-16-26-18-38-26)13-36-25-10-6-22(7-11-25)29(32-2,33-3)28(31)21-4-8-24(9-5-21)37-15-23(30)14-35-17-27-19-39-27/h4-11,20,23,26-27,30H,12-19H2,1-3H3
InChIKeyAIBKWDCLUARRNY-UHFFFAOYSA-N
MW546.61 g/mol
LogP2.60
Rot. Bonds19

About 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone

1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone (PubChem CID 129074880) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone
PubChem CID129074880
Molecular FormulaC29H38O10
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone
SMILESCOC(OC)(C(=O)c1ccc(OCC(O)COCC2CO2)cc1)c1ccc(OCC(C)COCC2CO2)cc1
InChIInChI=1S/C29H38O10/c1-20(12-34-16-26-18-38-26)13-36-25-10-6-22(7-11-25)29(32-2,33-3)28(31)21-4-8-24(9-5-21)37-15-23(30)14-35-17-27-19-39-27/h4-11,20,23,26-27,30H,12-19H2,1-3H3
InChIKeyAIBKWDCLUARRNY-UHFFFAOYSA-N
XLogP2.60
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone (CID 129074880) is 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone is COC(OC)(C(=O)c1ccc(OCC(O)COCC2CO2)cc1)c1ccc(OCC(C)COCC2CO2)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone?
The InChIKey is AIBKWDCLUARRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O10/c1-20(12-34-16-26-18-38-26)13-36-25-10-6-22(7-11-25)29(32-2,33-3)28(31)21-4-8-24(9-5-21)37-15-23(30)14-35-17-27-19-39-27/h4-11,20,23,26-27,30H,12-19H2,1-3H3.
What are the key properties of 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone?
1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone has a molecular weight of 546.61 g/mol, XLogP of 2.60, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone is sourced from PubChem (CID 129074880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).