(1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C21H21NO2 — CID 101103588

IUPAC(1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESc1ccc(CO[C@@H]2C[C@@H]3C[C@H]2[C@H]2C(c4ccccc4)=NO[C@@H]32)cc1
InChIInChI=1S/C21H21NO2/c1-3-7-14(8-4-1)13-23-18-12-16-11-17(18)19-20(22-24-21(16)19)15-9-5-2-6-10-15/h1-10,16-19,21H,11-13H2/t16-,17+,18+,19-,21-/m0/s1
InChIKeyXLIOYYUIOWLNAF-KKKDIUQISA-N
MW319.40 g/mol
LogP4.03
Rot. Bonds4

About (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

(1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 101103588) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID101103588
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESc1ccc(CO[C@@H]2C[C@@H]3C[C@H]2[C@H]2C(c4ccccc4)=NO[C@@H]32)cc1
InChIInChI=1S/C21H21NO2/c1-3-7-14(8-4-1)13-23-18-12-16-11-17(18)19-20(22-24-21(16)19)15-9-5-2-6-10-15/h1-10,16-19,21H,11-13H2/t16-,17+,18+,19-,21-/m0/s1
InChIKeyXLIOYYUIOWLNAF-KKKDIUQISA-N
XLogP4.03
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene with MolForge

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Related Compounds

methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate
CID 101103593
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
CID 102386839
(1R,5S,6R,7S)-6,7-dichloro-4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 23270346
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 163966225
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
(1R,2R,4S,5R,6R)-2-ethenyl-6-(methoxymethoxy)-4-phenylmethoxybicyclo[3.2.1]octane
CID 11012104
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 101103588) is (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is c1ccc(CO[C@@H]2C[C@@H]3C[C@H]2[C@H]2C(c4ccccc4)=NO[C@@H]32)cc1.
What is the InChIKey of (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is XLIOYYUIOWLNAF-KKKDIUQISA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-7-14(8-4-1)13-23-18-12-16-11-17(18)19-20(22-24-21(16)19)15-9-5-2-6-10-15/h1-10,16-19,21H,11-13H2/t16-,17+,18+,19-,21-/m0/s1.
What are the key properties of (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 319.40 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 101103588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).