methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate

C20H22O5 — CID 155514376

IUPACmethyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)(c2ccccc2)OOC1(C)OC
InChIInChI=1S/C20H22O5/c1-19(23-3)17(18(21)22-2)14-20(25-24-19,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3
InChIKeyFPOIUWHZBVVNKA-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.43
Rot. Bonds4

About methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate

methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate (PubChem CID 155514376) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
PubChem CID155514376
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namemethyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)(c2ccccc2)OOC1(C)OC
InChIInChI=1S/C20H22O5/c1-19(23-3)17(18(21)22-2)14-20(25-24-19,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3
InChIKeyFPOIUWHZBVVNKA-UHFFFAOYSA-N
XLogP3.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-hydroxy-3,3-diphenylpropanoate
CID 226208
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
Hydrocinnamic acid, p-cyclohexyl-beta-hydroxy-beta-isopropyl-, (+-)-
CID 64920
3-Hydroxy-2-methyl-3,3-diphenylpropanoic acid
CID 2750463
Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Ethyl 4-methylidene-5-oxo-2,2-diphenyloxolane-3-carboxylate
CID 44265300
Capucinoate A
CID 44585443
capucinoate B
CID 44585484
methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate
CID 46883378
Methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57392523

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
The IUPAC name of methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate (CID 155514376) is methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate.
What is the SMILES notation for methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
The canonical SMILES for methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate is COC(=O)C1CC(c2ccccc2)(c2ccccc2)OOC1(C)OC.
What is the InChIKey of methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
The InChIKey is FPOIUWHZBVVNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-19(23-3)17(18(21)22-2)14-20(25-24-19,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3.
What are the key properties of methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate is sourced from PubChem (CID 155514376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).