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

C21H21BrO3 — CID 139038198

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
InChIInChI=1S/C21H21BrO3/c1-20(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/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18+,21+/m0/s1
InChIKeyNDALFHIDZFUKMA-LXGFNABISA-N
MW401.30 g/mol
LogP4.40
Rot. Bonds3

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 139038198) has the molecular formula C21H21BrO3 and a molecular weight of 401.30 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 CID139038198
Molecular FormulaC21H21BrO3
Molecular Weight401.30 g/mol
Exact Mass400.07
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
InChIInChI=1S/C21H21BrO3/c1-20(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/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18+,21+/m0/s1
InChIKeyNDALFHIDZFUKMA-LXGFNABISA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 139038197
(3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
CID 139038199
methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 139043053
(1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one
CID 102283072
dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate
CID 53235984
ethyl (1S,2R,3R,5R)-2-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 102283066
(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 139038198) 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.
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 NDALFHIDZFUKMA-LXGFNABISA-N. The full InChI is InChI=1S/C21H21BrO3/c1-20(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/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18+,21+/m0/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 401.30 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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 139038198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).