5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C23H22O6 — CID 134960789

IUPAC5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C[C@H](c1ccccc1)c1ccc2c(c1)OCO2)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C23H22O6/c1-14(20-21(24)28-23(2,3)29-22(20)25)11-17(15-7-5-4-6-8-15)16-9-10-18-19(12-16)27-13-26-18/h4-10,12,17H,11,13H2,1-3H3/t17-/m1/s1
InChIKeySQHNLXBYZIFCPZ-QGZVFWFLSA-N
MW394.42 g/mol
LogP4.09
Rot. Bonds4

About 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 134960789) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID134960789
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C[C@H](c1ccccc1)c1ccc2c(c1)OCO2)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C23H22O6/c1-14(20-21(24)28-23(2,3)29-22(20)25)11-17(15-7-5-4-6-8-15)16-9-10-18-19(12-16)27-13-26-18/h4-10,12,17H,11,13H2,1-3H3/t17-/m1/s1
InChIKeySQHNLXBYZIFCPZ-QGZVFWFLSA-N
XLogP4.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 134960789) is 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C[C@H](c1ccccc1)c1ccc2c(c1)OCO2)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SQHNLXBYZIFCPZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22O6/c1-14(20-21(24)28-23(2,3)29-22(20)25)11-17(15-7-5-4-6-8-15)16-9-10-18-19(12-16)27-13-26-18/h4-10,12,17H,11,13H2,1-3H3/t17-/m1/s1.
What are the key properties of 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 394.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 134960789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).