(1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene

C22H21Br — CID 98554806

IUPAC(1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene
SMILESCC1(C)[C@@]2(c3ccccc3)[C@H]3C=C(Br)C[C@@H]3[C@]12c1ccccc1
InChIInChI=1S/C22H21Br/c1-20(2)21(15-9-5-3-6-10-15)18-13-17(23)14-19(18)22(20,21)16-11-7-4-8-12-16/h3-13,18-19H,14H2,1-2H3/t18-,19-,21+,22+/m0/s1
InChIKeyZCUSLGXRRGHAJZ-SEIRJHJZSA-N
MW365.31 g/mol
LogP5.83
Rot. Bonds2

About (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene

(1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene (PubChem CID 98554806) has the molecular formula C22H21Br and a molecular weight of 365.31 g/mol. Its IUPAC name is (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene.

Molecular Properties

Compound Name(1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene
PubChem CID98554806
Molecular FormulaC22H21Br
Molecular Weight365.31 g/mol
Exact Mass364.08
IUPAC Name(1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene
SMILESCC1(C)[C@@]2(c3ccccc3)[C@H]3C=C(Br)C[C@@H]3[C@]12c1ccccc1
InChIInChI=1S/C22H21Br/c1-20(2)21(15-9-5-3-6-10-15)18-13-17(23)14-19(18)22(20,21)16-11-7-4-8-12-16/h3-13,18-19H,14H2,1-2H3/t18-,19-,21+,22+/m0/s1
InChIKeyZCUSLGXRRGHAJZ-SEIRJHJZSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.31
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene with MolForge

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Related Compounds

7,7-dimethyl-6,8-diphenyl-3-oxatetracyclo[3.3.0.02,4.06,8]octane
CID 90482173
(1,2-dimethyl-2-phenylcyclopropyl)benzene
CID 3657661
(1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane
CID 124835319
bromobenzene;formic acid;1,1,2-trimethylcyclopropane
CID 144977863
(1S,2R,3S,4S,5S)-2,3-dimethyl-4-phenyl-3-propyltricyclo[3.2.0.02,4]heptane
CID 98557042
1,2,6-triphenyltricyclo[2.2.0.02,6]hexane
CID 12584660
(2,2-dibromo-1,3-dimethylcyclopropyl)benzene
CID 14471431
(2-bromo-2-fluoro-1,3,3-trimethylcyclopropyl)benzene
CID 134986145
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
(1,3-dibromo-3-methylcyclobutyl)benzene
CID 134897738
1-bromo-4-[(1S,2R)-3-(4-bromophenyl)-2-methyl-2,4-diphenylcyclopent-3-en-1-yl]benzene
CID 71534409
1,3,3,4,6,6-hexamethyl-2,5-diphenyltricyclo[3.1.0.02,4]hexane
CID 134979823

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene?
The IUPAC name of (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene (CID 98554806) is (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene.
What is the SMILES notation for (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene?
The canonical SMILES for (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene is CC1(C)[C@@]2(c3ccccc3)[C@H]3C=C(Br)C[C@@H]3[C@]12c1ccccc1.
What is the InChIKey of (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene?
The InChIKey is ZCUSLGXRRGHAJZ-SEIRJHJZSA-N. The full InChI is InChI=1S/C22H21Br/c1-20(2)21(15-9-5-3-6-10-15)18-13-17(23)14-19(18)22(20,21)16-11-7-4-8-12-16/h3-13,18-19H,14H2,1-2H3/t18-,19-,21+,22+/m0/s1.
What are the key properties of (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene?
(1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene has a molecular weight of 365.31 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-7-bromo-3,3-dimethyl-2,4-diphenyltricyclo[3.3.0.02,4]oct-6-ene is sourced from PubChem (CID 98554806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).