(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one

C42H42Br2O6 — CID 139038197

IUPAC(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(O)[C@@]12C[C@@H](c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H]1C(=O)O2.CC(C)(O)[C@@]12C[C@@H](c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H]1C(=O)O2
InChIInChI=1S/2C21H21BrO3/c2*1-20(2,24)21-12-16(13-8-10-15(22)11-9-13)17(18(21)19(23)25-21)14-6-4-3-5-7-14/h2*3-11,16-18,24H,12H2,1-2H3/t2*16-,17-,18+,21+/m00/s1
InChIKeyIVMLTZARFBFANA-OJMCWQBZSA-N
MW802.60 g/mol
LogP8.81
Rot. Bonds6

About (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one

(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one (PubChem CID 139038197) has the molecular formula C42H42Br2O6 and a molecular weight of 802.60 g/mol. Its IUPAC name is (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
PubChem CID139038197
Molecular FormulaC42H42Br2O6
Molecular Weight802.60 g/mol
Exact Mass800.13
IUPAC Name(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(O)[C@@]12C[C@@H](c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H]1C(=O)O2.CC(C)(O)[C@@]12C[C@@H](c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H]1C(=O)O2
InChIInChI=1S/2C21H21BrO3/c2*1-20(2,24)21-12-16(13-8-10-15(22)11-9-13)17(18(21)19(23)25-21)14-6-4-3-5-7-14/h2*3-11,16-18,24H,12H2,1-2H3/t2*16-,17-,18+,21+/m00/s1
InChIKeyIVMLTZARFBFANA-OJMCWQBZSA-N
XLogP8.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.60
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
CID 139038198
(1S,2R,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
CID 102283071

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one (CID 139038197) is (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one is CC(C)(O)[C@@]12C[C@@H](c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H]1C(=O)O2.CC(C)(O)[C@@]12C[C@@H](c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H]1C(=O)O2.
What is the InChIKey of (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one?
The InChIKey is IVMLTZARFBFANA-OJMCWQBZSA-N. The full InChI is InChI=1S/2C21H21BrO3/c2*1-20(2,24)21-12-16(13-8-10-15(22)11-9-13)17(18(21)19(23)25-21)14-6-4-3-5-7-14/h2*3-11,16-18,24H,12H2,1-2H3/t2*16-,17-,18+,21+/m00/s1.
What are the key properties of (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one?
(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one has a molecular weight of 802.60 g/mol, XLogP of 8.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 139038197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).