(2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one

C21H22O3 — CID 135007210

IUPAC(2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@@H](CCc2ccccc2)O[C@H]1CCc1ccccc1
InChIInChI=1S/C21H22O3/c1-16-19(14-12-17-8-4-2-5-9-17)23-20(24-21(16)22)15-13-18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2/t19-,20-/m0/s1
InChIKeyXMACLVFTFKQJGT-PMACEKPBSA-N
MW322.40 g/mol
LogP4.08
Rot. Bonds6

About (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one

(2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one (PubChem CID 135007210) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one
PubChem CID135007210
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@@H](CCc2ccccc2)O[C@H]1CCc1ccccc1
InChIInChI=1S/C21H22O3/c1-16-19(14-12-17-8-4-2-5-9-17)23-20(24-21(16)22)15-13-18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2/t19-,20-/m0/s1
InChIKeyXMACLVFTFKQJGT-PMACEKPBSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
CID 101412430
(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 18631286
(2S)-4-methyl-2-(2-phenylethyl)-1,3-dioxolane
CID 59041484
(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
CID 134988727
2,5-bis(2-phenylethyl)-2,5-dihydrofuran
CID 177484094
6-methoxy-4-phenyl-2-(2-phenylethyl)-4H-1,3-benzodioxine
CID 102077286
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
4-methoxy-5-methyl-2-(2-phenylethyl)-2,3-dihydropyran-6-one
CID 122677486
[(Z)-[(2S,5R)-5-ethenyl-2-(2-phenylethyl)oxolan-3-ylidene]methyl]-trimethylsilane
CID 101224152
(4Z)-4-[chloro(phenyl)methylidene]-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 102370375
3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid
CID 142671786
(2R,3R)-2-(methoxymethyl)-3-(2-phenylethyl)oxirane
CID 131860879

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one?
The IUPAC name of (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one (CID 135007210) is (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one?
The canonical SMILES for (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one is C=C1C(=O)O[C@@H](CCc2ccccc2)O[C@H]1CCc1ccccc1.
What is the InChIKey of (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one?
The InChIKey is XMACLVFTFKQJGT-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22O3/c1-16-19(14-12-17-8-4-2-5-9-17)23-20(24-21(16)22)15-13-18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2/t19-,20-/m0/s1.
What are the key properties of (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one?
(2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one has a molecular weight of 322.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one is sourced from PubChem (CID 135007210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).