(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate

C15H18O5 — CID 58498505

IUPAC(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate
SMILESCC1(COC(=O)CCc2ccccc2)COC(=O)OC1
InChIInChI=1S/C15H18O5/c1-15(10-19-14(17)20-11-15)9-18-13(16)8-7-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyPUYGFNSNRBHBQN-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.34
Rot. Bonds5

About (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate

(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate (PubChem CID 58498505) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate
PubChem CID58498505
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate
SMILESCC1(COC(=O)CCc2ccccc2)COC(=O)OC1
InChIInChI=1S/C15H18O5/c1-15(10-19-14(17)20-11-15)9-18-13(16)8-7-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyPUYGFNSNRBHBQN-UHFFFAOYSA-N
XLogP2.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyloxetan-3-yl)methyl 4-phenylbutanoate
CID 13123200
(2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate
CID 101046799
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate
CID 58498495
(3-methyloxetan-3-yl)methyl 2-phenylmethoxyacetate
CID 164728573
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium
CID 140942794
3-phenylpropanoyloxymethanesulfinic acid
CID 174593913
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate (CID 58498505) is (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate is CC1(COC(=O)CCc2ccccc2)COC(=O)OC1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate?
The InChIKey is PUYGFNSNRBHBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-15(10-19-14(17)20-11-15)9-18-13(16)8-7-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate?
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate has a molecular weight of 278.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate is sourced from PubChem (CID 58498505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).