1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone

C22H26O5 — CID 134927643

IUPAC1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone
SMILESCCCCOC1(O)OOC(c2ccccc2)(c2ccccc2)CC1C(C)=O
InChIInChI=1S/C22H26O5/c1-3-4-15-25-22(24)20(17(2)23)16-21(26-27-22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,24H,3-4,15-16H2,1-2H3
InChIKeyWTRKEIMFHYUVKX-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.95
Rot. Bonds7

About 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone

1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone (PubChem CID 134927643) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone
PubChem CID134927643
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone
SMILESCCCCOC1(O)OOC(c2ccccc2)(c2ccccc2)CC1C(C)=O
InChIInChI=1S/C22H26O5/c1-3-4-15-25-22(24)20(17(2)23)16-21(26-27-22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,24H,3-4,15-16H2,1-2H3
InChIKeyWTRKEIMFHYUVKX-UHFFFAOYSA-N
XLogP3.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-hydroxy-3,3-diphenylpropanoate
CID 226208
Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 155514376
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
(3-Methoxy-3-methyl-6,6-diphenyldioxan-4-yl)methanol
CID 155559648
1-[6,6-Bis(4-fluorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872232
Methyl 3-hydroxy-2-methyl-3,3-diphenylpropanoate
CID 570026
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
Ethyl 5-hydroxy-3-oxo-5,5-diphenylpentanoate
CID 255514
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone?
The IUPAC name of 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone (CID 134927643) is 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone.
What is the SMILES notation for 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone?
The canonical SMILES for 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone is CCCCOC1(O)OOC(c2ccccc2)(c2ccccc2)CC1C(C)=O.
What is the InChIKey of 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone?
The InChIKey is WTRKEIMFHYUVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-3-4-15-25-22(24)20(17(2)23)16-21(26-27-22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,24H,3-4,15-16H2,1-2H3.
What are the key properties of 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone?
1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone has a molecular weight of 370.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone is sourced from PubChem (CID 134927643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).