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

C22H22O — CID 124525362

IUPAC(1S,2R,5R,6S,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-/m0/s1
InChIKeyYLKRVPJZJNTGFN-HXUPBZAASA-N
MW302.42 g/mol
LogP4.58
Rot. Bonds2

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

(1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one (PubChem CID 124525362) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is (1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one
PubChem CID124525362
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name(1S,2R,5R,6S,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-/m0/s1
InChIKeyYLKRVPJZJNTGFN-HXUPBZAASA-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 (1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one with MolForge

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Related Compounds

(1R,2R,5S,6R,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one
CID 98554803
(1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one
CID 98163294
(2S,3R,4R,5S)-2,5-dibromo-2,5-dimethyl-3,4-diphenylcyclopentan-1-one
CID 132530978
(2R,3R,4R)-4-hydroxy-2,3,4-triphenylcyclopentan-1-one
CID 92842685
(2R,3S,4R)-4-hydroxy-2,3,4-triphenylcyclopentan-1-one
CID 98160666
(1,2,2-trimethyl-3-phenylcyclobutyl)benzene
CID 175871621
2,3-dimethyl-3-phenylcyclobutan-1-one
CID 131076191
2,4-diethyl-2-methyl-3-phenylcyclobutan-1-one
CID 81422518
4,4-dimethyl-2-phenylcyclopentan-1-one
CID 11106110
[(1S,3R)-2,3-diphenyl-2-(1,2,3-triphenylcycloprop-2-en-1-yl)cyclopropyl]benzene
CID 101078426
(2S,3S,4S)-2-hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentan-1-one
CID 102142694
(2,2,4-trimethyl-3-phenylcyclobutyl)benzene
CID 175871600

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one?
The IUPAC name of (1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one (CID 124525362) is (1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one.
What is the SMILES notation for (1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one?
The canonical SMILES for (1S,2R,5R,6S,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 (1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one?
The InChIKey is YLKRVPJZJNTGFN-HXUPBZAASA-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-/m0/s1.
What are the key properties of (1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one?
(1S,2R,5R,6S,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 (1S,2R,5R,6S,8R)-7,7-dimethyl-6,8-diphenyltricyclo[3.3.0.02,8]octan-3-one is sourced from PubChem (CID 124525362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).