(1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H14Br2O3 — CID 134932788

IUPAC(1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H](O[C@@H]1C(=O)C[C@H]2O[C@@H]1C(Br)=C2Br)c1ccccc1
InChIInChI=1S/C15H14Br2O3/c1-8(9-5-3-2-4-6-9)19-14-10(18)7-11-12(16)13(17)15(14)20-11/h2-6,8,11,14-15H,7H2,1H3/t8-,11-,14-,15-/m1/s1
InChIKeyUKYPTFXBWYESQK-ZCLWBALQSA-N
MW402.08 g/mol
LogP3.87
Rot. Bonds3

About (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134932788) has the molecular formula C15H14Br2O3 and a molecular weight of 402.08 g/mol. Its IUPAC name is (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134932788
Molecular FormulaC15H14Br2O3
Molecular Weight402.08 g/mol
Exact Mass399.93
IUPAC Name(1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H](O[C@@H]1C(=O)C[C@H]2O[C@@H]1C(Br)=C2Br)c1ccccc1
InChIInChI=1S/C15H14Br2O3/c1-8(9-5-3-2-4-6-9)19-14-10(18)7-11-12(16)13(17)15(14)20-11/h2-6,8,11,14-15H,7H2,1H3/t8-,11-,14-,15-/m1/s1
InChIKeyUKYPTFXBWYESQK-ZCLWBALQSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.08
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11564997
1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene
CID 66344244
(5S)-1-methyl-5-[(1S)-1-phenylethoxy]imidazolidine-2,4-dione
CID 58733901
(4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one
CID 86739366
1-bromo-2-(1-phenylethoxy)cycloheptane
CID 55193248
[(1R)-1-phenylethyl] formate
CID 76963066
4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione
CID 3616723
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione
CID 18352407
triethyl [(1S)-1-phenylethyl] silicate
CID 102403172
3-benzhydryl-2-methylcyclobutan-1-one
CID 13283418

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134932788) is (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H](O[C@@H]1C(=O)C[C@H]2O[C@@H]1C(Br)=C2Br)c1ccccc1.
What is the InChIKey of (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UKYPTFXBWYESQK-ZCLWBALQSA-N. The full InChI is InChI=1S/C15H14Br2O3/c1-8(9-5-3-2-4-6-9)19-14-10(18)7-11-12(16)13(17)15(14)20-11/h2-6,8,11,14-15H,7H2,1H3/t8-,11-,14-,15-/m1/s1.
What are the key properties of (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 402.08 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134932788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).