(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane

C16H21BrOTe — CID 10939038

IUPAC(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13C[Te@@](Br)(c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C16H21BrOTe/c1-15(2)12-8-9-16(15)11-19(17,18-14(16)10-12)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyIWJCVFDCEZQTEZ-XNRPHZJLSA-N
MW436.85 g/mol
LogP3.96
Rot. Bonds1

About (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane

(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane (PubChem CID 10939038) has the molecular formula C16H21BrOTe and a molecular weight of 436.85 g/mol. Its IUPAC name is (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
PubChem CID10939038
Molecular FormulaC16H21BrOTe
Molecular Weight436.85 g/mol
Exact Mass437.98
IUPAC Name(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13C[Te@@](Br)(c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C16H21BrOTe/c1-15(2)12-8-9-16(15)11-19(17,18-14(16)10-12)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyIWJCVFDCEZQTEZ-XNRPHZJLSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,7R)-3-fluoro-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 15320505
(1S,5R,7R)-3-fluoro-3-(4-methoxyphenyl)-10,10-dimethyl-4-oxa-3lambda4-telluratricyclo[5.2.1.01,5]decane
CID 15320504
3-chloro-3,10,10-trimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 85313585
(1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 10621868
3-chloro-3-ethyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 134896740
(3S,5R)-3-chloro-3-ethyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 139266369
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-selenoniatricyclo[5.2.1.01,5]decane
CID 10699038
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
CID 100915102
[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
CID 102047202
(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
(2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde
CID 10713426

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane?
The IUPAC name of (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane (CID 10939038) is (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane?
The canonical SMILES for (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane is CC1(C)[C@@H]2CC[C@]13C[Te@@](Br)(c1ccccc1)O[C@@H]3C2.
What is the InChIKey of (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane?
The InChIKey is IWJCVFDCEZQTEZ-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H21BrOTe/c1-15(2)12-8-9-16(15)11-19(17,18-14(16)10-12)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1.
What are the key properties of (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane?
(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane has a molecular weight of 436.85 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 10939038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).