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

C24H26O3 — CID 166448783

IUPAC(E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one
SMILESCC1(C)O[C@@H](C/C=C/C(=O)c2ccccc2)C[C@@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C24H26O3/c1-24(2)26-21(14-9-15-23(25)20-12-7-4-8-13-20)18-22(27-24)17-16-19-10-5-3-6-11-19/h3-13,15-17,21-22H,14,18H2,1-2H3/b15-9+,17-16+/t21-,22+/m0/s1
InChIKeyNMHDOWNSBDEBMC-VYGGXQPHSA-N
MW362.47 g/mol
LogP5.44
Rot. Bonds6

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

(E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one (PubChem CID 166448783) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one
PubChem CID166448783
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name(E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one
SMILESCC1(C)O[C@@H](C/C=C/C(=O)c2ccccc2)C[C@@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C24H26O3/c1-24(2)26-21(14-9-15-23(25)20-12-7-4-8-13-20)18-22(27-24)17-16-19-10-5-3-6-11-19/h3-13,15-17,21-22H,14,18H2,1-2H3/b15-9+,17-16+/t21-,22+/m0/s1
InChIKeyNMHDOWNSBDEBMC-VYGGXQPHSA-N
XLogP5.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.44
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)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
CID 54530252
(E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one
CID 11596131
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate
CID 132553674
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 42600180
(Z)-1-phenylpent-2-en-1-one
CID 91998885
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one
CID 101403623
3-[4-(oxiran-2-ylmethyl)phenyl]-1-phenylprop-2-en-1-one
CID 54184037

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one (CID 166448783) is (E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one is CC1(C)O[C@@H](C/C=C/C(=O)c2ccccc2)C[C@@H](/C=C/c2ccccc2)O1.
What is the InChIKey of (E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one?
The InChIKey is NMHDOWNSBDEBMC-VYGGXQPHSA-N. The full InChI is InChI=1S/C24H26O3/c1-24(2)26-21(14-9-15-23(25)20-12-7-4-8-13-20)18-22(27-24)17-16-19-10-5-3-6-11-19/h3-13,15-17,21-22H,14,18H2,1-2H3/b15-9+,17-16+/t21-,22+/m0/s1.
What are the key properties of (E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one?
(E)-4-[(4S,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one has a molecular weight of 362.47 g/mol, XLogP of 5.44, 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)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one is sourced from PubChem (CID 166448783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).