(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate

C28H32F2O12 — CID 159269686

IUPAC(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate
SMILESC=C(C)C(=O)OC1C(=O)OC2CCCC21.C=C(F)C(=O)OC1C(=O)OC2CCCC21.C=C(F)C(=O)OC1CCOC1=O
InChIInChI=1S/C11H14O4.C10H11FO4.C7H7FO4/c1-6(2)10(12)15-9-7-4-3-5-8(7)14-11(9)13;1-5(11)9(12)15-8-6-3-2-4-7(6)14-10(8)13;1-4(8)6(9)12-5-2-3-11-7(5)10/h7-9H,1,3-5H2,2H3;6-8H,1-4H2;5H,1-3H2
InChIKeyKXNVMVBMAKLEMD-UHFFFAOYSA-N
MW598.55 g/mol
LogP2.63
Rot. Bonds6

About (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate

(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate (PubChem CID 159269686) has the molecular formula C28H32F2O12 and a molecular weight of 598.55 g/mol. Its IUPAC name is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate
PubChem CID159269686
Molecular FormulaC28H32F2O12
Molecular Weight598.55 g/mol
Exact Mass598.19
IUPAC Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate
SMILESC=C(C)C(=O)OC1C(=O)OC2CCCC21.C=C(F)C(=O)OC1C(=O)OC2CCCC21.C=C(F)C(=O)OC1CCOC1=O
InChIInChI=1S/C11H14O4.C10H11FO4.C7H7FO4/c1-6(2)10(12)15-9-7-4-3-5-8(7)14-11(9)13;1-5(11)9(12)15-8-6-3-2-4-7(6)14-10(8)13;1-4(8)6(9)12-5-2-3-11-7(5)10/h7-9H,1,3-5H2,2H3;6-8H,1-4H2;5H,1-3H2
InChIKeyKXNVMVBMAKLEMD-UHFFFAOYSA-N
XLogP2.63
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate with MolForge

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Related Compounds

ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262
3-prop-1-en-2-yloxyoxolan-2-one
CID 145146780
(2-oxooxolan-3-yl) 3-(2-methylprop-2-enoyloxy)cyclobutane-1-carboxylate
CID 70669312
(5-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159173687
[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 118155454
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 59709620
(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168872
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70807533
2-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]ethyl 2-methylprop-2-enoate
CID 20643849
2-[(2-oxooxolan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118535175
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159949419

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate?
The IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate (CID 159269686) is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate.
What is the SMILES notation for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate?
The canonical SMILES for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate is C=C(C)C(=O)OC1C(=O)OC2CCCC21.C=C(F)C(=O)OC1C(=O)OC2CCCC21.C=C(F)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate?
The InChIKey is KXNVMVBMAKLEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C10H11FO4.C7H7FO4/c1-6(2)10(12)15-9-7-4-3-5-8(7)14-11(9)13;1-5(11)9(12)15-8-6-3-2-4-7(6)14-10(8)13;1-4(8)6(9)12-5-2-3-11-7(5)10/h7-9H,1,3-5H2,2H3;6-8H,1-4H2;5H,1-3H2.
What are the key properties of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate?
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate has a molecular weight of 598.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate is sourced from PubChem (CID 159269686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).