(1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene

C26H29NOSe — CID 102511128

IUPAC(1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H]1OC(c3ccccc3[Se]C/C=C/c3ccccc3)=N[C@@H]12
InChIInChI=1S/C26H29NOSe/c1-25(2)20-15-16-26(25,3)23-22(20)27-24(28-23)19-13-7-8-14-21(19)29-17-9-12-18-10-5-4-6-11-18/h4-14,20,22-23H,15-17H2,1-3H3/b12-9+/t20-,22+,23+,26+/m0/s1
InChIKeyVZZLUJXVRJYYIB-WDXVKEMKSA-N
MW450.48 g/mol
LogP5.12
Rot. Bonds5

About (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene

(1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 102511128) has the molecular formula C26H29NOSe and a molecular weight of 450.48 g/mol. Its IUPAC name is (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID102511128
Molecular FormulaC26H29NOSe
Molecular Weight450.48 g/mol
Exact Mass451.14
IUPAC Name(1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H]1OC(c3ccccc3[Se]C/C=C/c3ccccc3)=N[C@@H]12
InChIInChI=1S/C26H29NOSe/c1-25(2)20-15-16-26(25,3)23-22(20)27-24(28-23)19-13-7-8-14-21(19)29-17-9-12-18-10-5-4-6-11-18/h4-14,20,22-23H,15-17H2,1-3H3/b12-9+/t20-,22+,23+,26+/m0/s1
InChIKeyVZZLUJXVRJYYIB-WDXVKEMKSA-N
XLogP5.12
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene with MolForge

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Related Compounds

diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane
CID 89352972
(1R,2S,6R,7S)-1,10,10-trimethyl-4-pyridin-2-yl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene
CID 14337792
phenyl-[(4R)-2-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-4,5-dihydro-1,3-oxazol-4-yl]methanone
CID 139266623
[(E)-3-[[(E)-3-phenylprop-2-enyl]diselanyl]prop-1-enyl]benzene
CID 132528237
(NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide
CID 10759967
(E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane
CID 10852078
(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol
CID 154446907
(1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
CID 101004163
4-(1-phenylhept-1-en-4-yl)oxane
CID 54151288
(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one
CID 15415733
2-ethyl-2-[(E)-3-phenylprop-2-enyl]oxetane
CID 22177287
(1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol
CID 134928903

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene (CID 102511128) is (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene is CC1(C)[C@H]2CC[C@]1(C)[C@@H]1OC(c3ccccc3[Se]C/C=C/c3ccccc3)=N[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is VZZLUJXVRJYYIB-WDXVKEMKSA-N. The full InChI is InChI=1S/C26H29NOSe/c1-25(2)20-15-16-26(25,3)23-22(20)27-24(28-23)19-13-7-8-14-21(19)29-17-9-12-18-10-5-4-6-11-18/h4-14,20,22-23H,15-17H2,1-3H3/b12-9+/t20-,22+,23+,26+/m0/s1.
What are the key properties of (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene?
(1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 450.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-1,10,10-trimethyl-4-[2-[(E)-3-phenylprop-2-enyl]selanylphenyl]-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 102511128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).