1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol

C22H28O4 — CID 135064602

IUPAC1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol
SMILESC=C=C(OCc1ccccc1)C(O)CC1(CC#CC)COC(C)(C)OC1
InChIInChI=1S/C22H28O4/c1-5-7-13-22(16-25-21(3,4)26-17-22)14-19(23)20(6-2)24-15-18-11-9-8-10-12-18/h8-12,19,23H,2,13-17H2,1,3-4H3
InChIKeyOIJSJZXLGBIPOQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.81
Rot. Bonds7

About 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol

1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol (PubChem CID 135064602) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol.

Molecular Properties

Compound Name1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol
PubChem CID135064602
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol
SMILESC=C=C(OCc1ccccc1)C(O)CC1(CC#CC)COC(C)(C)OC1
InChIInChI=1S/C22H28O4/c1-5-7-13-22(16-25-21(3,4)26-17-22)14-19(23)20(6-2)24-15-18-11-9-8-10-12-18/h8-12,19,23H,2,13-17H2,1,3-4H3
InChIKeyOIJSJZXLGBIPOQ-UHFFFAOYSA-N
XLogP3.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol with MolForge

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Related Compounds

2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde
CID 135086074
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
[(5E)-5-methyl-3-phenylmethoxyocta-1,2,5-trien-4-yl] acetate
CID 134940397
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(3R)-1-phenylmethoxyhept-5-yn-3-ol
CID 142182731
benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate
CID 134235170
5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
CID 157224737
O-benzyl ethanethioate;hydrochloride
CID 140957923

Frequently Asked Questions

What is the IUPAC name of 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol?
The IUPAC name of 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol (CID 135064602) is 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol.
What is the SMILES notation for 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol?
The canonical SMILES for 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol is C=C=C(OCc1ccccc1)C(O)CC1(CC#CC)COC(C)(C)OC1.
What is the InChIKey of 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol?
The InChIKey is OIJSJZXLGBIPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-5-7-13-22(16-25-21(3,4)26-17-22)14-19(23)20(6-2)24-15-18-11-9-8-10-12-18/h8-12,19,23H,2,13-17H2,1,3-4H3.
What are the key properties of 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol?
1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol has a molecular weight of 356.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol is sourced from PubChem (CID 135064602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).