(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane

C26H36O3 — CID 91261399

IUPAC(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane
SMILESCC.CC.CC(=O)C/C=C\C[C@H]1CO[C@@H](c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C22H24O3.2C2H6/c1-17(23)10-8-9-15-20-16-24-22(19-13-6-3-7-14-19)25-21(20)18-11-4-2-5-12-18;2*1-2/h2-9,11-14,20-22H,10,15-16H2,1H3;2*1-2H3/b9-8-;;/t20-,21?,22+;;/m0../s1
InChIKeyGGAVOJWOKKNNQM-PTXPQTSHSA-N
MW396.57 g/mol
LogP7.07
Rot. Bonds6

About (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane

(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane (PubChem CID 91261399) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane.

Molecular Properties

Compound Name(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane
PubChem CID91261399
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane
SMILESCC.CC.CC(=O)C/C=C\C[C@H]1CO[C@@H](c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C22H24O3.2C2H6/c1-17(23)10-8-9-15-20-16-24-22(19-13-6-3-7-14-19)25-21(20)18-11-4-2-5-12-18;2*1-2/h2-9,11-14,20-22H,10,15-16H2,1H3;2*1-2H3/b9-8-;;/t20-,21?,22+;;/m0../s1
InChIKeyGGAVOJWOKKNNQM-PTXPQTSHSA-N
XLogP7.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

(E)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 121465119
(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 59273175
(Z)-6-[(2S,4S,5R)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 59273161
(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 70374967
6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74385262
methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
CID 10454651
4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid
CID 71336233
(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 70390766
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
(Z)-6-[(4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396914
6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 123274552
(Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396903

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane?
The IUPAC name of (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane (CID 91261399) is (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane.
What is the SMILES notation for (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane?
The canonical SMILES for (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane is CC.CC.CC(=O)C/C=C\C[C@H]1CO[C@@H](c2ccccc2)OC1c1ccccc1.
What is the InChIKey of (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane?
The InChIKey is GGAVOJWOKKNNQM-PTXPQTSHSA-N. The full InChI is InChI=1S/C22H24O3.2C2H6/c1-17(23)10-8-9-15-20-16-24-22(19-13-6-3-7-14-19)25-21(20)18-11-4-2-5-12-18;2*1-2/h2-9,11-14,20-22H,10,15-16H2,1H3;2*1-2H3/b9-8-;;/t20-,21?,22+;;/m0../s1.
What are the key properties of (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane?
(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane has a molecular weight of 396.57 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane is sourced from PubChem (CID 91261399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).