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

C21H20O2 — CID 138971838

IUPAC(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-1'-one
SMILESO=C1CCCC12OC1CC(c3ccccc3)[C@@H]2c2ccccc21
InChIInChI=1S/C21H20O2/c22-19-11-6-12-21(19)20-16-10-5-4-9-15(16)18(23-21)13-17(20)14-7-2-1-3-8-14/h1-5,7-10,17-18,20H,6,11-13H2/t17?,18?,20-,21?/m0/s1
InChIKeyFCFTVGZNTHNIAB-MFLJXGGJSA-N
MW304.39 g/mol
LogP4.52
Rot. Bonds1

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

(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-1'-one (PubChem CID 138971838) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-1'-one.

Molecular Properties

Compound Name(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-1'-one
PubChem CID138971838
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-1'-one
SMILESO=C1CCCC12OC1CC(c3ccccc3)[C@@H]2c2ccccc21
InChIInChI=1S/C21H20O2/c22-19-11-6-12-21(19)20-16-10-5-4-9-15(16)18(23-21)13-17(20)14-7-2-1-3-8-14/h1-5,7-10,17-18,20H,6,11-13H2/t17?,18?,20-,21?/m0/s1
InChIKeyFCFTVGZNTHNIAB-MFLJXGGJSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10870752
(1R,8S,10R)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 101242054
cis-(2R,4S)-2-ethenyl-4-naphthalen-2-yl-2-phenylmethoxycyclopentan-1-one
CID 101857700
(1R,6R,8R)-2-phenylmethoxytricyclo[6.2.2.01,6]dodec-11-en-9-one
CID 135023505
(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one
CID 138971843
(1R)-4-methoxy-5-methyl-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one
CID 138971844
(6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 154722961
(1S,8R,11S,12R)-1,12-dimethyl-11-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
CID 168352259
(1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde
CID 10062910

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'-cyclopentane]-1'-one?
The IUPAC name of (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-1'-one (CID 138971838) is (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-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'-cyclopentane]-1'-one?
The canonical SMILES for (1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-1'-one is O=C1CCCC12OC1CC(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'-cyclopentane]-1'-one?
The InChIKey is FCFTVGZNTHNIAB-MFLJXGGJSA-N. The full InChI is InChI=1S/C21H20O2/c22-19-11-6-12-21(19)20-16-10-5-4-9-15(16)18(23-21)13-17(20)14-7-2-1-3-8-14/h1-5,7-10,17-18,20H,6,11-13H2/t17?,18?,20-,21?/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'-cyclopentane]-1'-one?
(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-1'-one has a molecular weight of 304.39 g/mol, XLogP of 4.52, 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'-cyclopentane]-1'-one is sourced from PubChem (CID 138971838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).