(1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one

C22H22O — CID 98554803

IUPAC(1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one
SMILESCC1(C)[C@@H](c2ccccc2)[C@H]2CC(=O)[C@@H]3[C@@H]2[C@@]31c1ccccc1
InChIInChI=1S/C22H22O/c1-21(2)18(14-9-5-3-6-10-14)16-13-17(23)20-19(16)22(20,21)15-11-7-4-8-12-15/h3-12,16,18-20H,13H2,1-2H3/t16-,18+,19-,20-,22+/m1/s1
InChIKeyYLKRVPJZJNTGFN-GGPUMOOHSA-N
MW302.42 g/mol
LogP4.58
Rot. Bonds2

About (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one

(1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one (PubChem CID 98554803) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one
PubChem CID98554803
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name(1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one
SMILESCC1(C)[C@@H](c2ccccc2)[C@H]2CC(=O)[C@@H]3[C@@H]2[C@@]31c1ccccc1
InChIInChI=1S/C22H22O/c1-21(2)18(14-9-5-3-6-10-14)16-13-17(23)20-19(16)22(20,21)15-11-7-4-8-12-15/h3-12,16,18-20H,13H2,1-2H3/t16-,18+,19-,20-,22+/m1/s1
InChIKeyYLKRVPJZJNTGFN-GGPUMOOHSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one?
The IUPAC name of (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one (CID 98554803) is (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one.
What is the SMILES notation for (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one?
The canonical SMILES for (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one is CC1(C)[C@@H](c2ccccc2)[C@H]2CC(=O)[C@@H]3[C@@H]2[C@@]31c1ccccc1.
What is the InChIKey of (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one?
The InChIKey is YLKRVPJZJNTGFN-GGPUMOOHSA-N. The full InChI is InChI=1S/C22H22O/c1-21(2)18(14-9-5-3-6-10-14)16-13-17(23)20-19(16)22(20,21)15-11-7-4-8-12-15/h3-12,16,18-20H,13H2,1-2H3/t16-,18+,19-,20-,22+/m1/s1.
What are the key properties of (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one?
(1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one has a molecular weight of 302.42 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one is sourced from PubChem (CID 98554803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).