(E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one

C26H24O3 — CID 11596131

IUPAC(E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one
SMILESO=C(/C=C/C[C@H]1C[C@@H](c2ccccc2)OC(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C26H24O3/c27-24(20-11-4-1-5-12-20)18-10-17-23-19-25(21-13-6-2-7-14-21)29-26(28-23)22-15-8-3-9-16-22/h1-16,18,23,25-26H,17,19H2/b18-10+/t23-,25-,26?/m0/s1
InChIKeyZCJXDEIWIIFCHH-MZNOONQGSA-N
MW384.48 g/mol
LogP6.06
Rot. Bonds6

About (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one

(E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one (PubChem CID 11596131) has the molecular formula C26H24O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one
PubChem CID11596131
Molecular FormulaC26H24O3
Molecular Weight384.48 g/mol
Exact Mass384.17
IUPAC Name(E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one
SMILESO=C(/C=C/C[C@H]1C[C@@H](c2ccccc2)OC(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C26H24O3/c27-24(20-11-4-1-5-12-20)18-10-17-23-19-25(21-13-6-2-7-14-21)29-26(28-23)22-15-8-3-9-16-22/h1-16,18,23,25-26H,17,19H2/b18-10+/t23-,25-,26?/m0/s1
InChIKeyZCJXDEIWIIFCHH-MZNOONQGSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one with MolForge

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Related Compounds

ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
CID 11015412
2-[(4R,6S)-4-hydroxy-6-phenyloxan-2-yl]-1-phenylethanone
CID 138975662
(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one
CID 101403623
2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
CID 11749823
methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate
CID 135027244
4-phenyloxetane-2-carboxylic acid
CID 20744932
N'-hydroxy-N-[4-[6-(methoxymethyl)-2-phenyl-1,3-dioxan-4-yl]phenyl]octanediamide
CID 23654039
N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6707258
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 3408807
2-(4-phenyloxetan-2-yl)ethyl prop-2-enoate
CID 141157512
(2E)-1-phenylhepta-2,6-dien-1-one
CID 12950359
2,4-diethyl-6-phenyl-1,3-dioxane
CID 71439891

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one (CID 11596131) is (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one is O=C(/C=C/C[C@H]1C[C@@H](c2ccccc2)OC(c2ccccc2)O1)c1ccccc1.
What is the InChIKey of (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one?
The InChIKey is ZCJXDEIWIIFCHH-MZNOONQGSA-N. The full InChI is InChI=1S/C26H24O3/c27-24(20-11-4-1-5-12-20)18-10-17-23-19-25(21-13-6-2-7-14-21)29-26(28-23)22-15-8-3-9-16-22/h1-16,18,23,25-26H,17,19H2/b18-10+/t23-,25-,26?/m0/s1.
What are the key properties of (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one?
(E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one has a molecular weight of 384.48 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one is sourced from PubChem (CID 11596131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).