[(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone

C17H20O2 — CID 135068145

IUPAC[(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1C[C@H]2COC[C@]23CCC[C@H]13
InChIInChI=1S/C17H20O2/c18-16(12-5-2-1-3-6-12)14-9-13-10-19-11-17(13)8-4-7-15(14)17/h1-3,5-6,13-15H,4,7-11H2/t13-,14-,15+,17+/m0/s1
InChIKeyXUCLETBVBOUWLT-LJIGWXMPSA-N
MW256.34 g/mol
LogP3.32
Rot. Bonds2

About [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone

[(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone (PubChem CID 135068145) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone
PubChem CID135068145
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name[(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1C[C@H]2COC[C@]23CCC[C@H]13
InChIInChI=1S/C17H20O2/c18-16(12-5-2-1-3-6-12)14-9-13-10-19-11-17(13)8-4-7-15(14)17/h1-3,5-6,13-15H,4,7-11H2/t13-,14-,15+,17+/m0/s1
InChIKeyXUCLETBVBOUWLT-LJIGWXMPSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-benzoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13977631
(1R,5R,8S,11S)-11-phenyl-5-propyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
CID 15258137
(1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
CID 71614594
ethyl (1S,2S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 101780943
tert-butyl (1S,2S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 101780944
tert-butyl (1S,2S,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 101780945
ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 134853072
[(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone
CID 135067664
(1R,2S,8R,11R,14R)-5-methyl-2-phenyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135068001
ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 135068416
ethyl (1S,2S,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 135069416
[(3aR,4S,5S,6aR)-3a,4-dimethyl-4-phenyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl]-phenylmethanone
CID 135069459

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone?
The IUPAC name of [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone (CID 135068145) is [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone?
The canonical SMILES for [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1C[C@H]2COC[C@]23CCC[C@H]13.
What is the InChIKey of [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone?
The InChIKey is XUCLETBVBOUWLT-LJIGWXMPSA-N. The full InChI is InChI=1S/C17H20O2/c18-16(12-5-2-1-3-6-12)14-9-13-10-19-11-17(13)8-4-7-15(14)17/h1-3,5-6,13-15H,4,7-11H2/t13-,14-,15+,17+/m0/s1.
What are the key properties of [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone?
[(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone has a molecular weight of 256.34 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone is sourced from PubChem (CID 135068145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).