(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one

C22H22O2 — CID 138971843

IUPAC(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one
SMILESO=C1CCCCC12OC1CC(c3ccccc3)[C@@H]2c2ccccc21
InChIInChI=1S/C22H22O2/c23-20-12-6-7-13-22(20)21-17-11-5-4-10-16(17)19(24-22)14-18(21)15-8-2-1-3-9-15/h1-5,8-11,18-19,21H,6-7,12-14H2/t18?,19?,21-,22?/m0/s1
InChIKeyDHLOWZGAHKUPOT-UWBXQEPYSA-N
MW318.42 g/mol
LogP4.91
Rot. Bonds1

About (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one

(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one (PubChem CID 138971843) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one
PubChem CID138971843
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one
SMILESO=C1CCCCC12OC1CC(c3ccccc3)[C@@H]2c2ccccc21
InChIInChI=1S/C22H22O2/c23-20-12-6-7-13-22(20)21-17-11-5-4-10-16(17)19(24-22)14-18(21)15-8-2-1-3-9-15/h1-5,8-11,18-19,21H,6-7,12-14H2/t18?,19?,21-,22?/m0/s1
InChIKeyDHLOWZGAHKUPOT-UWBXQEPYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (4aS,6aS,6bR,8aR,11R,12aR,12bR,14bS)-11-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
CID 44407675
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 127048448
(2S,3'R)-3'-phenylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6932260
(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one
CID 138971839
(1R)-3-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one
CID 138971840
(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,4'-oxolane]-3'-one
CID 138971841
3'-Phenyl-3,4-dihydro-1h-spiro[naphthalene-2,2'-oxiran]-1-one
CID 2777367
3'-(2-Methylphenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 21564983
(1S)-1-[1-(4-fluoronaphthalen-1-yl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 89733051
1-[5-[4-[(3-Fluoro-2,4-dimethylphenyl)methoxy]cyclohexyl]oxan-2-yl]ethanone
CID 89866278
1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-2-one
CID 172811225
1-Naphthalen-2-ylethyl 2-cyclohexyl-2-oxoacetate
CID 18336663

Frequently Asked Questions

What is the IUPAC name of (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one?
The IUPAC name of (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one (CID 138971843) is (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one.
What is the SMILES notation for (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one?
The canonical SMILES for (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one is O=C1CCCCC12OC1CC(c3ccccc3)[C@@H]2c2ccccc21.
What is the InChIKey of (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one?
The InChIKey is DHLOWZGAHKUPOT-UWBXQEPYSA-N. The full InChI is InChI=1S/C22H22O2/c23-20-12-6-7-13-22(20)21-17-11-5-4-10-16(17)19(24-22)14-18(21)15-8-2-1-3-9-15/h1-5,8-11,18-19,21H,6-7,12-14H2/t18?,19?,21-,22?/m0/s1.
What are the key properties of (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one?
(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one has a molecular weight of 318.42 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one is sourced from PubChem (CID 138971843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).