(1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one

C18H14F2O2 — CID 11301027

IUPAC(1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1[C@H]2O[C@@]2(c2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H14F2O2/c19-13-5-1-11(2-6-13)15-9-10-18(17(22-18)16(15)21)12-3-7-14(20)8-4-12/h1-8,15,17H,9-10H2/t15-,17-,18-/m1/s1
InChIKeyJOEACYXNIQRDLL-KBAYOESNSA-N
MW300.30 g/mol
LogP3.71
Rot. Bonds2

About (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one

(1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 11301027) has the molecular formula C18H14F2O2 and a molecular weight of 300.30 g/mol. Its IUPAC name is (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID11301027
Molecular FormulaC18H14F2O2
Molecular Weight300.30 g/mol
Exact Mass300.10
IUPAC Name(1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1[C@H]2O[C@@]2(c2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H14F2O2/c19-13-5-1-11(2-6-13)15-9-10-18(17(22-18)16(15)21)12-3-7-14(20)8-4-12/h1-8,15,17H,9-10H2/t15-,17-,18-/m1/s1
InChIKeyJOEACYXNIQRDLL-KBAYOESNSA-N
XLogP3.71
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one (CID 11301027) is (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one is O=C1[C@H]2O[C@@]2(c2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is JOEACYXNIQRDLL-KBAYOESNSA-N. The full InChI is InChI=1S/C18H14F2O2/c19-13-5-1-11(2-6-13)15-9-10-18(17(22-18)16(15)21)12-3-7-14(20)8-4-12/h1-8,15,17H,9-10H2/t15-,17-,18-/m1/s1.
What are the key properties of (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 300.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R)-3,6-bis(4-fluorophenyl)-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 11301027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).