(1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one

C27H22Cl2O2 — CID 44606272

IUPAC(1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2COC[C@]1(C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@H](c1ccccc1)C2
InChIInChI=1S/C27H22Cl2O2/c28-22-10-6-18(7-11-22)24(19-8-12-23(29)13-9-19)15-27-17-31-16-21(26(27)30)14-25(27)20-4-2-1-3-5-20/h1-13,15,21,25H,14,16-17H2/t21-,25+,27-/m1/s1
InChIKeyMMKZYCKARUGHHR-NKPLSRDGSA-N
MW449.38 g/mol
LogP6.81
Rot. Bonds4

About (1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one

(1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one (PubChem CID 44606272) has the molecular formula C27H22Cl2O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is (1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
PubChem CID44606272
Molecular FormulaC27H22Cl2O2
Molecular Weight449.38 g/mol
Exact Mass448.10
IUPAC Name(1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2COC[C@]1(C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@H](c1ccccc1)C2
InChIInChI=1S/C27H22Cl2O2/c28-22-10-6-18(7-11-22)24(19-8-12-23(29)13-9-19)15-27-17-31-16-21(26(27)30)14-25(27)20-4-2-1-3-5-20/h1-13,15,21,25H,14,16-17H2/t21-,25+,27-/m1/s1
InChIKeyMMKZYCKARUGHHR-NKPLSRDGSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44605938
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one
CID 44606103
(1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44604156
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one
CID 44606102
Cyclohexyl 2,3-bis(4-chlorophenyl)-5-oxocyclopentane-1-carboxylate
CID 318365
5-[(4-Chlorophenyl)methyl]-2-(methoxymethyl)-2-methylcyclopentan-1-one;ethane
CID 144486968
Ethyl 2,3-bis(4-chlorophenyl)-5-oxocyclopentanecarboxylate
CID 252622
(1S,5R,7S)-7-(4-chlorophenyl)-1-(2,2-diphenylethenyl)-3-oxabicyclo[3.2.1]octan-8-one
CID 44605939
(1S,5R,7S)-1-[2,2-bis(4-methylphenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44606107
8,8-Bis(4-chlorophenyl)-2-oxabicyclo[4.2.0]octan-7-one
CID 45035162
ethyl (1R,2R,3R)-2,3-bis(4-chlorophenyl)-5-oxocyclopentane-1-carboxylate
CID 92238216
ethyl (1S,2R,3R)-2,3-bis(4-chlorophenyl)-5-oxocyclopentane-1-carboxylate
CID 92238217

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The IUPAC name of (1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one (CID 44606272) is (1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one is O=C1[C@H]2COC[C@]1(C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@H](c1ccccc1)C2.
What is the InChIKey of (1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The InChIKey is MMKZYCKARUGHHR-NKPLSRDGSA-N. The full InChI is InChI=1S/C27H22Cl2O2/c28-22-10-6-18(7-11-22)24(19-8-12-23(29)13-9-19)15-27-17-31-16-21(26(27)30)14-25(27)20-4-2-1-3-5-20/h1-13,15,21,25H,14,16-17H2/t21-,25+,27-/m1/s1.
What are the key properties of (1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
(1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one has a molecular weight of 449.38 g/mol, XLogP of 6.81, 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-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 44606272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).