ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate

C13H18O5 — CID 102521359

IUPACethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
SMILESC=C[C@H]1O/C(=C\C(=O)OCC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H18O5/c1-5-8-11-12(18-13(3,4)17-11)9(16-8)7-10(14)15-6-2/h5,7-8,11-12H,1,6H2,2-4H3/b9-7-/t8-,11+,12-/m1/s1
InChIKeyKGLQWQNZDLGFLR-IEBNTKBUSA-N
MW254.28 g/mol
LogP1.54
Rot. Bonds3

About ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate

ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate (PubChem CID 102521359) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
PubChem CID102521359
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
SMILESC=C[C@H]1O/C(=C\C(=O)OCC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H18O5/c1-5-8-11-12(18-13(3,4)17-11)9(16-8)7-10(14)15-6-2/h5,7-8,11-12H,1,6H2,2-4H3/b9-7-/t8-,11+,12-/m1/s1
InChIKeyKGLQWQNZDLGFLR-IEBNTKBUSA-N
XLogP1.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate with MolForge

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Related Compounds

[4-allyloxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxo-2H-furan-3-yl] acetate
CID 386045
3,4-Bis-allyloxy-5-(2,2-dimethyl-[1,3]dioxolan-4-yl)-5H-furan-2-one
CID 386048
[3-allyloxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxo-2H-furan-4-yl] acetate
CID 387132
(E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one
CID 6272572
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one
CID 11009236
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 10635888
methyl (2E)-2-[(3aR,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 11066998
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
methyl (2Z)-2-(2,5-dipropyl-1,3-dioxolan-4-ylidene)acetate
CID 101153857
(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(2R)-5-oxo-2H-furan-2-yl]-1,3-dioxolan-4-yl]-2H-furan-5-one
CID 101237642

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate (CID 102521359) is ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate is C=C[C@H]1O/C(=C\C(=O)OCC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
The InChIKey is KGLQWQNZDLGFLR-IEBNTKBUSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-8-11-12(18-13(3,4)17-11)9(16-8)7-10(14)15-6-2/h5,7-8,11-12H,1,6H2,2-4H3/b9-7-/t8-,11+,12-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate has a molecular weight of 254.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate is sourced from PubChem (CID 102521359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).