3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

C20H27ClOSe — CID 139265179

IUPAC3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)C2CCC13C[Se](Cl)(C/C=C/Cc1ccccc1)OC3C2
InChIInChI=1S/C20H27ClOSe/c1-19(2)17-11-12-20(19)15-23(21,22-18(20)14-17)13-7-6-10-16-8-4-3-5-9-16/h3-9,17-18H,10-15H2,1-2H3/b7-6+
InChIKeyCNVJRYZNXGGASK-VOTSOKGWSA-N
MW397.85 g/mol
LogP5.69
Rot. Bonds4

About 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (PubChem CID 139265179) has the molecular formula C20H27ClOSe and a molecular weight of 397.85 g/mol. Its IUPAC name is 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
PubChem CID139265179
Molecular FormulaC20H27ClOSe
Molecular Weight397.85 g/mol
Exact Mass398.09
IUPAC Name3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)C2CCC13C[Se](Cl)(C/C=C/Cc1ccccc1)OC3C2
InChIInChI=1S/C20H27ClOSe/c1-19(2)17-11-12-20(19)15-23(21,22-18(20)14-17)13-7-6-10-16-8-4-3-5-9-16/h3-9,17-18H,10-15H2,1-2H3/b7-6+
InChIKeyCNVJRYZNXGGASK-VOTSOKGWSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.85
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,7-Dimethyl-1-[[4-(trifluoromethyl)phenyl]selanylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 139266184
3-Chloro-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane
CID 139266189
3-Bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane
CID 139266191
(10,10-Dimethyl-3-phenyl-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate
CID 139266200
[10,10-Dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decan-3-yl] trifluoromethanesulfonate
CID 139266201
Borneol, benzyldimethylsilyl ether
CID 91697336
(1S,2R,4R)-7,7-dimethyl-1-(phenylseleninylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10087669
(1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10425427
butyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-phenyltellanium chloride
CID 10599664
[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl-methyl-phenyltellanium chloride
CID 10621427
ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-phenylselanium chloride
CID 10883257
(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-telluratricyclo[5.2.1.01,5]decane
CID 10939038

Frequently Asked Questions

What is the IUPAC name of 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The IUPAC name of 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (CID 139265179) is 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The canonical SMILES for 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane is CC1(C)C2CCC13C[Se](Cl)(C/C=C/Cc1ccccc1)OC3C2.
What is the InChIKey of 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The InChIKey is CNVJRYZNXGGASK-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H27ClOSe/c1-19(2)17-11-12-20(19)15-23(21,22-18(20)14-17)13-7-6-10-16-8-4-3-5-9-16/h3-9,17-18H,10-15H2,1-2H3/b7-6+.
What are the key properties of 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane has a molecular weight of 397.85 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 139265179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).