[(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

C14H20O5 — CID 46229207

IUPAC[(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESC=C([C@@H]1[C@@H](OC(C)=O)O[C@@H]2OC(=O)C[C@@H]21)C(C)(C)C
InChIInChI=1S/C14H20O5/c1-7(14(3,4)5)11-9-6-10(16)18-12(9)19-13(11)17-8(2)15/h9,11-13H,1,6H2,2-5H3/t9-,11+,12+,13+/m1/s1
InChIKeyCVVYGMDTKZGDSB-IXOXFDKPSA-N
MW268.31 g/mol
LogP2.01
Rot. Bonds2

About [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

[(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (PubChem CID 46229207) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
PubChem CID46229207
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESC=C([C@@H]1[C@@H](OC(C)=O)O[C@@H]2OC(=O)C[C@@H]21)C(C)(C)C
InChIInChI=1S/C14H20O5/c1-7(14(3,4)5)11-9-6-10(16)18-12(9)19-13(11)17-8(2)15/h9,11-13H,1,6H2,2-5H3/t9-,11+,12+,13+/m1/s1
InChIKeyCVVYGMDTKZGDSB-IXOXFDKPSA-N
XLogP2.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The IUPAC name of [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (CID 46229207) is [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The canonical SMILES for [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is C=C([C@@H]1[C@@H](OC(C)=O)O[C@@H]2OC(=O)C[C@@H]21)C(C)(C)C.
What is the InChIKey of [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The InChIKey is CVVYGMDTKZGDSB-IXOXFDKPSA-N. The full InChI is InChI=1S/C14H20O5/c1-7(14(3,4)5)11-9-6-10(16)18-12(9)19-13(11)17-8(2)15/h9,11-13H,1,6H2,2-5H3/t9-,11+,12+,13+/m1/s1.
What are the key properties of [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
[(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate has a molecular weight of 268.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is sourced from PubChem (CID 46229207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).