methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate

C22H26O5 — CID 155548663

IUPACmethyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
SMILESCCCCC1(O)OOC(c2ccccc2)(c2ccccc2)CC1C(=O)OC
InChIInChI=1S/C22H26O5/c1-3-4-15-22(24)19(20(23)25-2)16-21(26-27-22,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19,24H,3-4,15-16H2,1-2H3
InChIKeyPEHMOOZTWRAVTJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.95
Rot. Bonds6

About methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate

methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate (PubChem CID 155548663) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
PubChem CID155548663
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Namemethyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
SMILESCCCCC1(O)OOC(c2ccccc2)(c2ccccc2)CC1C(=O)OC
InChIInChI=1S/C22H26O5/c1-3-4-15-22(24)19(20(23)25-2)16-21(26-27-22,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19,24H,3-4,15-16H2,1-2H3
InChIKeyPEHMOOZTWRAVTJ-UHFFFAOYSA-N
XLogP3.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

rel-(1R,2S)-2-Hydroxy-2-phenylcyclohexanecarboxylic acid
CID 68776
4-hydroxy-2-phenyl-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
CID 54691100
Ethyl 3-hydroxy-3-phenylbutanoate
CID 220801
2-ethyl-4-hydroxy-2-phenyl-5-(1-phenylpropyl)-3H-pyran-6-one
CID 54691000
6-(Methoxycarbonyl)-2,5-diphenyl-3-cyclohexene-1-carboxylic acid
CID 2902981
2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one
CID 54691103
Ethyl 3-hydroxy-3,3-diphenylpropanoate
CID 226208
3-[8-(2-Carboxyethyl)-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
CID 114747
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate
CID 44584728
methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-4-methyl-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate
CID 44584729
2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid
CID 46883221

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate?
The IUPAC name of methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate (CID 155548663) is methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate.
What is the SMILES notation for methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate?
The canonical SMILES for methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate is CCCCC1(O)OOC(c2ccccc2)(c2ccccc2)CC1C(=O)OC.
What is the InChIKey of methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate?
The InChIKey is PEHMOOZTWRAVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-3-4-15-22(24)19(20(23)25-2)16-21(26-27-22,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19,24H,3-4,15-16H2,1-2H3.
What are the key properties of methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate?
methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate is sourced from PubChem (CID 155548663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).