(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one

C27H23FO2 — CID 44606102

IUPAC(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2COC[C@]1(C=C(c1ccccc1)c1ccccc1)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C27H23FO2/c28-23-13-11-21(12-14-23)25-15-22-17-30-18-27(25,26(22)29)16-24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16,22,25H,15,17-18H2/t22-,25+,27-/m1/s1
InChIKeyBBIXTMWLNDFIMQ-BUALBWRZSA-N
MW398.48 g/mol
LogP5.65
Rot. Bonds4

About (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one

(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one (PubChem CID 44606102) has the molecular formula C27H23FO2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one
PubChem CID44606102
Molecular FormulaC27H23FO2
Molecular Weight398.48 g/mol
Exact Mass398.17
IUPAC Name(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2COC[C@]1(C=C(c1ccccc1)c1ccccc1)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C27H23FO2/c28-23-13-11-21(12-14-23)25-15-22-17-30-18-27(25,26(22)29)16-24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16,22,25H,15,17-18H2/t22-,25+,27-/m1/s1
InChIKeyBBIXTMWLNDFIMQ-BUALBWRZSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one?
The IUPAC name of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one (CID 44606102) is (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one is O=C1[C@H]2COC[C@]1(C=C(c1ccccc1)c1ccccc1)[C@H](c1ccc(F)cc1)C2.
What is the InChIKey of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one?
The InChIKey is BBIXTMWLNDFIMQ-BUALBWRZSA-N. The full InChI is InChI=1S/C27H23FO2/c28-23-13-11-21(12-14-23)25-15-22-17-30-18-27(25,26(22)29)16-24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16,22,25H,15,17-18H2/t22-,25+,27-/m1/s1.
What are the key properties of (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one?
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one has a molecular weight of 398.48 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 44606102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).