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

C14H25BrOTe — CID 10621868

IUPAC(1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
SMILESCCCC[Te]1(Br)C[C@]23CC[C@H](C[C@H]2O1)C3(C)C
InChIInChI=1S/C14H25BrOTe/c1-4-5-8-17(15)10-14-7-6-11(13(14,2)3)9-12(14)16-17/h11-12H,4-10H2,1-3H3/t11-,12-,14-/m1/s1
InChIKeyJWNCLNBKEDNEAO-YRGRVCCFSA-N
MW416.86 g/mol
LogP4.85
Rot. Bonds3

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

(1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane (PubChem CID 10621868) has the molecular formula C14H25BrOTe and a molecular weight of 416.86 g/mol. Its IUPAC name is (1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
PubChem CID10621868
Molecular FormulaC14H25BrOTe
Molecular Weight416.86 g/mol
Exact Mass418.02
IUPAC Name(1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
SMILESCCCC[Te]1(Br)C[C@]23CC[C@H](C[C@H]2O1)C3(C)C
InChIInChI=1S/C14H25BrOTe/c1-4-5-8-17(15)10-14-7-6-11(13(14,2)3)9-12(14)16-17/h11-12H,4-10H2,1-3H3/t11-,12-,14-/m1/s1
InChIKeyJWNCLNBKEDNEAO-YRGRVCCFSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane?
The IUPAC name of (1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane (CID 10621868) is (1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane?
The canonical SMILES for (1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane is CCCC[Te]1(Br)C[C@]23CC[C@H](C[C@H]2O1)C3(C)C.
What is the InChIKey of (1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane?
The InChIKey is JWNCLNBKEDNEAO-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H25BrOTe/c1-4-5-8-17(15)10-14-7-6-11(13(14,2)3)9-12(14)16-17/h11-12H,4-10H2,1-3H3/t11-,12-,14-/m1/s1.
What are the key properties of (1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane?
(1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane has a molecular weight of 416.86 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-3-bromo-3-butyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 10621868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).