(4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]

C22H20F2O4 — CID 11859061

IUPAC(4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]
SMILESFc1ccc(C2=C[C@H]3OC4(CCOCC4)OO[C@@]3(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H20F2O4/c23-18-5-1-15(2-6-18)16-13-20-22(14-16,17-3-7-19(24)8-4-17)28-27-21(26-20)9-11-25-12-10-21/h1-8,13,20H,9-12,14H2/t20-,22-/m1/s1
InChIKeyVXAQGVXQRYUHNN-IFMALSPDSA-N
MW386.39 g/mol
LogP4.50
Rot. Bonds2

About (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]

(4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane] (PubChem CID 11859061) has the molecular formula C22H20F2O4 and a molecular weight of 386.39 g/mol. Its IUPAC name is (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane].

Molecular Properties

Compound Name(4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]
PubChem CID11859061
Molecular FormulaC22H20F2O4
Molecular Weight386.39 g/mol
Exact Mass386.13
IUPAC Name(4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]
SMILESFc1ccc(C2=C[C@H]3OC4(CCOCC4)OO[C@@]3(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H20F2O4/c23-18-5-1-15(2-6-18)16-13-20-22(14-16,17-3-7-19(24)8-4-17)28-27-21(26-20)9-11-25-12-10-21/h1-8,13,20H,9-12,14H2/t20-,22-/m1/s1
InChIKeyVXAQGVXQRYUHNN-IFMALSPDSA-N
XLogP4.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]?
The IUPAC name of (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane] (CID 11859061) is (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane].
What is the SMILES notation for (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]?
The canonical SMILES for (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane] is Fc1ccc(C2=C[C@H]3OC4(CCOCC4)OO[C@@]3(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]?
The InChIKey is VXAQGVXQRYUHNN-IFMALSPDSA-N. The full InChI is InChI=1S/C22H20F2O4/c23-18-5-1-15(2-6-18)16-13-20-22(14-16,17-3-7-19(24)8-4-17)28-27-21(26-20)9-11-25-12-10-21/h1-8,13,20H,9-12,14H2/t20-,22-/m1/s1.
What are the key properties of (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]?
(4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane] has a molecular weight of 386.39 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane] is sourced from PubChem (CID 11859061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).