5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C19H18F6O6 — CID 88891371

IUPAC5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(C(C3CCC4C(=O)OC(=O)C4C3)(C(F)(F)F)C(F)(F)F)CCC12
InChIInChI=1S/C19H18F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h7-12H,1-6H2
InChIKeyONHVPFDVZCELCW-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.33
Rot. Bonds2

About 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 88891371) has the molecular formula C19H18F6O6 and a molecular weight of 456.34 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID88891371
Molecular FormulaC19H18F6O6
Molecular Weight456.34 g/mol
Exact Mass456.10
IUPAC Name5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(C(C3CCC4C(=O)OC(=O)C4C3)(C(F)(F)F)C(F)(F)F)CCC12
InChIInChI=1S/C19H18F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h7-12H,1-6H2
InChIKeyONHVPFDVZCELCW-UHFFFAOYSA-N
XLogP3.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 88891371) is 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2CC(C(C3CCC4C(=O)OC(=O)C4C3)(C(F)(F)F)C(F)(F)F)CCC12.
What is the InChIKey of 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is ONHVPFDVZCELCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h7-12H,1-6H2.
What are the key properties of 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 456.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 88891371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).