(3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan

C12H9F5O2 — CID 56849941

IUPAC(3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan
SMILESFc1c(F)c(F)c([C@H]2C[C@@H]3CCO[C@@H]3O2)c(F)c1F
InChIInChI=1S/C12H9F5O2/c13-7-6(8(14)10(16)11(17)9(7)15)5-3-4-1-2-18-12(4)19-5/h4-5,12H,1-3H2/t4-,5+,12+/m0/s1
InChIKeyYGPLCROCTIMSIW-CCPMWVOFSA-N
MW280.19 g/mol
LogP3.21
Rot. Bonds1

About (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan

(3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan (PubChem CID 56849941) has the molecular formula C12H9F5O2 and a molecular weight of 280.19 g/mol. Its IUPAC name is (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan.

Molecular Properties

Compound Name(3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan
PubChem CID56849941
Molecular FormulaC12H9F5O2
Molecular Weight280.19 g/mol
Exact Mass280.05
IUPAC Name(3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan
SMILESFc1c(F)c(F)c([C@H]2C[C@@H]3CCO[C@@H]3O2)c(F)c1F
InChIInChI=1S/C12H9F5O2/c13-7-6(8(14)10(16)11(17)9(7)15)5-3-4-1-2-18-12(4)19-5/h4-5,12H,1-3H2/t4-,5+,12+/m0/s1
InChIKeyYGPLCROCTIMSIW-CCPMWVOFSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan?
The IUPAC name of (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan (CID 56849941) is (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan.
What is the SMILES notation for (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan?
The canonical SMILES for (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan is Fc1c(F)c(F)c([C@H]2C[C@@H]3CCO[C@@H]3O2)c(F)c1F.
What is the InChIKey of (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan?
The InChIKey is YGPLCROCTIMSIW-CCPMWVOFSA-N. The full InChI is InChI=1S/C12H9F5O2/c13-7-6(8(14)10(16)11(17)9(7)15)5-3-4-1-2-18-12(4)19-5/h4-5,12H,1-3H2/t4-,5+,12+/m0/s1.
What are the key properties of (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan?
(3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan has a molecular weight of 280.19 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6aR)-5-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan is sourced from PubChem (CID 56849941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).