5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C12H16O6 — CID 16748541

IUPAC5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C[C@H]2COC(C)(C)O2)C(=O)O1
InChIInChI=1S/C12H16O6/c1-11(2)15-6-7(16-11)5-8-9(13)17-12(3,4)18-10(8)14/h5,7H,6H2,1-4H3/t7-/m0/s1
InChIKeyNFDWPKXNBUTZIK-ZETCQYMHSA-N
MW256.25 g/mol
LogP0.90
Rot. Bonds1

About 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 16748541) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID16748541
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C[C@H]2COC(C)(C)O2)C(=O)O1
InChIInChI=1S/C12H16O6/c1-11(2)15-6-7(16-11)5-8-9(13)17-12(3,4)18-10(8)14/h5,7H,6H2,1-4H3/t7-/m0/s1
InChIKeyNFDWPKXNBUTZIK-ZETCQYMHSA-N
XLogP0.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 16748541) is 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C[C@H]2COC(C)(C)O2)C(=O)O1.
What is the InChIKey of 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NFDWPKXNBUTZIK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16O6/c1-11(2)15-6-7(16-11)5-8-9(13)17-12(3,4)18-10(8)14/h5,7H,6H2,1-4H3/t7-/m0/s1.
What are the key properties of 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 256.25 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 16748541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).