(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

C20H27ClOSe — CID 10524885

IUPAC(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13C[Se](Cl)(C/C=C/Cc1ccccc1)O[C@@H]3C2
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+/t17-,18-,20-/m1/s1
InChIKeyCNVJRYZNXGGASK-YLFWBSLLSA-N
MW397.85 g/mol
LogP5.69
Rot. Bonds4

About (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (PubChem CID 10524885) has the molecular formula C20H27ClOSe and a molecular weight of 397.85 g/mol. Its IUPAC name is (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
PubChem CID10524885
Molecular FormulaC20H27ClOSe
Molecular Weight397.85 g/mol
Exact Mass398.09
IUPAC Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13C[Se](Cl)(C/C=C/Cc1ccccc1)O[C@@H]3C2
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+/t17-,18-,20-/m1/s1
InChIKeyCNVJRYZNXGGASK-YLFWBSLLSA-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

(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266442
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
3-bromo-3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266190
[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
CID 101128144
3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266191
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-selenoniatricyclo[5.2.1.01,5]decane
CID 10699038
(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 10939038
(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
CID 139266196
10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one
CID 100922164
benzyl-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
CID 23309137
1-benzyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine
CID 23310308
(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 10429508

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-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 (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (CID 10524885) is (1S,5R,7R)-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 (1S,5R,7R)-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 (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane is CC1(C)[C@@H]2CC[C@]13C[Se](Cl)(C/C=C/Cc1ccccc1)O[C@@H]3C2.
What is the InChIKey of (1S,5R,7R)-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-YLFWBSLLSA-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+/t17-,18-,20-/m1/s1.
What are the key properties of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
(1S,5R,7R)-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 (1S,5R,7R)-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 10524885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).