1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone

C22H26O5 — CID 134928089

IUPAC1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
SMILESCCOC1(O)OOC(c2ccc(C)cc2)(c2ccc(C)cc2)CC1C(C)=O
InChIInChI=1S/C22H26O5/c1-5-25-22(24)20(17(4)23)14-21(26-27-22,18-10-6-15(2)7-11-18)19-12-8-16(3)9-13-19/h6-13,20,24H,5,14H2,1-4H3
InChIKeyACGHEZPPXFWOMV-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.79
Rot. Bonds5

About 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone

1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone (PubChem CID 134928089) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
PubChem CID134928089
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
SMILESCCOC1(O)OOC(c2ccc(C)cc2)(c2ccc(C)cc2)CC1C(C)=O
InChIInChI=1S/C22H26O5/c1-5-25-22(24)20(17(4)23)14-21(26-27-22,18-10-6-15(2)7-11-18)19-12-8-16(3)9-13-19/h6-13,20,24H,5,14H2,1-4H3
InChIKeyACGHEZPPXFWOMV-UHFFFAOYSA-N
XLogP3.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Ethyl 2-[9-hydroxy-3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate
CID 44404347
Methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 155514376
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
1-[6,6-Bis(4-fluorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872232
1-(3-Hydroxy-3,4-dimethyl-6,6-diphenyldioxan-4-yl)ethanone
CID 14983159
1-[3-Ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone
CID 134929167
1-[3-Hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
CID 14872231
1-(3-Hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone
CID 14872233
3-(4'-Fluoro-4-biphenylyl)-3-hydroxybutyric acid ethyl ester
CID 54017347
Ethyl 3-(3-fluoro-4-phenylphenyl)-3-hydroxybutanoate
CID 54351158
Ethyl 3-[4-(2-fluorophenyl)phenyl]-3-hydroxybutanoate
CID 163983335

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone?
The IUPAC name of 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone (CID 134928089) is 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone.
What is the SMILES notation for 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone?
The canonical SMILES for 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone is CCOC1(O)OOC(c2ccc(C)cc2)(c2ccc(C)cc2)CC1C(C)=O.
What is the InChIKey of 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone?
The InChIKey is ACGHEZPPXFWOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-5-25-22(24)20(17(4)23)14-21(26-27-22,18-10-6-15(2)7-11-18)19-12-8-16(3)9-13-19/h6-13,20,24H,5,14H2,1-4H3.
What are the key properties of 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone?
1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone has a molecular weight of 370.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone is sourced from PubChem (CID 134928089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).