(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate

C21H33F3O6 — CID 123461545

IUPAC(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.CCC(C)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H20O4.C8H13F3O2/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-5(2)7(12)13-6(3)8(9,10)11/h8-10H,4-7H2,1-3H3;5-6H,4H2,1-3H3
InChIKeyYXHZUZOZAJBXKQ-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.59
Rot. Bonds6

About (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate

(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate (PubChem CID 123461545) has the molecular formula C21H33F3O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate
PubChem CID123461545
Molecular FormulaC21H33F3O6
Molecular Weight438.48 g/mol
Exact Mass438.22
IUPAC Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.CCC(C)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H20O4.C8H13F3O2/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-5(2)7(12)13-6(3)8(9,10)11/h8-10H,4-7H2,1-3H3;5-6H,4H2,1-3H3
InChIKeyYXHZUZOZAJBXKQ-UHFFFAOYSA-N
XLogP4.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate?
The IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate (CID 123461545) is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate.
What is the SMILES notation for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate?
The canonical SMILES for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.CCC(C)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate?
The InChIKey is YXHZUZOZAJBXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4.C8H13F3O2/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-5(2)7(12)13-6(3)8(9,10)11/h8-10H,4-7H2,1-3H3;5-6H,4H2,1-3H3.
What are the key properties of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate?
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate has a molecular weight of 438.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate is sourced from PubChem (CID 123461545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).