4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C12H18O5 — CID 76626751

IUPAC4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC=CC1OC(C)(C)OC2C(OCC)C(=O)OC12
InChIInChI=1S/C12H18O5/c1-5-7-8-9(17-12(3,4)16-7)10(14-6-2)11(13)15-8/h5,7-10H,1,6H2,2-4H3
InChIKeyHGSFYYJXKNQPNE-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds3

About 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 76626751) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID76626751
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC=CC1OC(C)(C)OC2C(OCC)C(=O)OC12
InChIInChI=1S/C12H18O5/c1-5-7-8-9(17-12(3,4)16-7)10(14-6-2)11(13)15-8/h5,7-10H,1,6H2,2-4H3
InChIKeyHGSFYYJXKNQPNE-UHFFFAOYSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one with MolForge

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Related Compounds

ethyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932710
(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 49871274
(4S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 386049
Ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 72741386
ethyl 2-[(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate
CID 138967417
ethyl 2-[(3aS,4R,6R,7aS)-4-ethenyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate
CID 138967658
(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 10563966
(4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11108853
(4R,4aR,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11150297
(4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11391972
ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
CID 11447866
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
CID 11470532

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 76626751) is 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is C=CC1OC(C)(C)OC2C(OCC)C(=O)OC12.
What is the InChIKey of 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is HGSFYYJXKNQPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-7-8-9(17-12(3,4)16-7)10(14-6-2)11(13)15-8/h5,7-10H,1,6H2,2-4H3.
What are the key properties of 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 242.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 76626751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).